├── LICENSE.txt ├── LICENSE_DIMOS.txt ├── README.md ├── datasets ├── 3BPA │ └── random_split.py ├── AcAc │ └── random_split.py ├── HEA │ ├── .DS_Store │ ├── inference_time │ │ └── dump_atom.extxyz │ ├── prepare_deformed_experiments.py │ ├── prepare_extxyz.py │ └── split_train.py ├── point_charges │ ├── generate_cluster.py │ └── generate_dataset.py └── rmd17 │ └── prepare_extxyz.py ├── examples ├── dimos │ ├── inference.py │ ├── inference_ff.py │ ├── inputs │ │ ├── ala3.gro │ │ ├── ala3.top │ │ ├── ala3_cat.gro │ │ ├── ala3_cat.top │ │ ├── crambin.gro │ │ ├── crambin.top │ │ ├── trp.gro │ │ ├── trp.top │ │ ├── water.gro │ │ ├── water.top │ │ ├── water_099_molal.gro │ │ ├── water_099_molal.top │ │ ├── water_1024.top │ │ ├── water_1024_npt.gro │ │ ├── water_16384.top │ │ ├── water_16384_npt.gro │ │ ├── water_199_molal.gro │ │ ├── water_199_molal.top │ │ ├── water_2048.top │ │ ├── water_2048_npt.gro │ │ ├── water_256.top │ │ ├── water_256_npt.gro │ │ ├── water_307_molal.gro │ │ ├── water_307_molal.top │ │ ├── water_32768.top │ │ ├── water_32768_npt.gro │ │ ├── water_405_molal.gro │ │ ├── water_405_molal.top │ │ ├── water_4096.top │ │ ├── water_4096_npt.gro │ │ ├── water_500_molal.gro │ │ ├── water_500_molal.top │ │ ├── water_512.top │ │ ├── water_512_npt.gro │ │ ├── water_65536.top │ │ ├── water_65536_npt.gro │ │ ├── water_8192.top │ │ └── water_8192_npt.gro │ ├── run_metad_ala3.py │ ├── run_metad_ala3_cat.py │ ├── run_metad_ff_ala3.py │ ├── run_metad_ff_ala3_cat.py │ ├── run_molecular_dynamics_ala3.py │ ├── run_molecular_dynamics_ala3_cat.py │ ├── run_molecular_dynamics_crambin.py │ ├── run_molecular_dynamics_ff_ala3.py │ ├── run_molecular_dynamics_ff_ala3_cat.py │ ├── run_molecular_dynamics_ff_crambin.py │ ├── run_molecular_dynamics_ff_trp.py │ ├── run_molecular_dynamics_ff_water.py │ ├── run_molecular_dynamics_ff_water_nacl.py │ ├── run_molecular_dynamics_trp.py │ ├── run_molecular_dynamics_water.py │ ├── run_molecular_dynamics_water_nacl.py │ ├── run_pbmetad_ff_trp.py │ └── run_pbmetad_trp.py ├── point_charges │ ├── run_coulomb.py │ └── run_les.py ├── run_molecular_dynamics_DHA.py ├── run_molecular_dynamics_HEA.py ├── run_training_DHA.py ├── run_training_HEA.py ├── run_training_SPICE.py └── using_ictp.ipynb ├── experiments ├── 3BPA.py ├── 3BPA_scaling.py ├── AcAc.py ├── HEA.py ├── MD22.py └── rmd17.py ├── ictp-cuda.yml ├── ictp ├── __init__.py ├── data │ ├── __init__.py │ ├── data.py │ ├── datasets.py │ ├── neighbors.py │ └── tools.py ├── interfaces │ ├── __init__.py │ ├── ase.py │ └── dimos.py ├── model │ ├── __init__.py │ ├── calculators.py │ ├── d4data │ │ ├── README.md │ │ ├── alphaiw.pth │ │ ├── ascale.pth │ │ ├── casimir_polder_weights.pth │ │ ├── cn.pth │ │ ├── en.pth │ │ ├── fixgweights.pth │ │ ├── gam.pth │ │ ├── hcount.pth │ │ ├── ncount_mask.pth │ │ ├── ncount_weight.pth │ │ ├── rcov.pth │ │ ├── refh.pth │ │ ├── refq.pth │ │ ├── refsys.pth │ │ ├── secaiw.pth │ │ ├── sqrt_r4r2.pth │ │ ├── sscale.pth │ │ └── zeff.pth │ ├── forward.py │ ├── pair_potentials.py │ └── partial_charges.py ├── nn │ ├── __init__.py │ ├── layers.py │ ├── radial.py │ └── representations.py ├── o3 │ ├── __init__.py │ ├── cartesian_harmonics.py │ ├── linear_transform.py │ ├── product_basis.py │ └── tensor_product.py ├── strategies.py ├── training │ ├── __init__.py │ ├── callbacks.py │ ├── loss_fns.py │ ├── sam.py │ └── trainer.py └── utils │ ├── __init__.py │ ├── config.py │ ├── dimos │ └── bspline.py │ ├── math.py │ ├── misc.py │ ├── o3.py │ └── torch_geometric │ ├── __init__.py │ ├── batch.py │ ├── data.py │ ├── dataloader.py │ ├── dataset.py │ └── utils.py ├── ictp_lr.png ├── tensor_and_tensor_product.png └── test ├── __init__.py ├── model ├── coulomb_energy_cutoff.pdf ├── coulomb_energy_no_cutoff.pdf ├── dispersion_energy_cutoff.pdf ├── ewald_energy.pdf ├── spce │ ├── metadata.README │ ├── prepare_extxyz.py │ ├── spce.extxyz │ ├── spce_sample_config_periodic1.txt │ ├── spce_sample_config_periodic2.txt │ ├── spce_sample_config_periodic3.txt │ └── spce_sample_config_periodic4.txt ├── spme_energy.pdf ├── test_pair_potentials.py ├── test_properties.py ├── vasp │ ├── CaF2.vasp │ ├── CsCl.vasp │ ├── NaCl.vasp │ ├── TiO2.vasp │ ├── ZnO-Cub.vasp │ └── ZnO-Hex.vasp └── zbl_repulsion_energy.pdf ├── nn ├── __init__.py ├── test_layers.py └── test_radial.py ├── o3 ├── __init__.py ├── test_cartesian_harmonics.py ├── test_product_basis.py └── test_tensor_product.py └── utils.py /LICENSE.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/LICENSE.txt -------------------------------------------------------------------------------- /LICENSE_DIMOS.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/LICENSE_DIMOS.txt -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/README.md -------------------------------------------------------------------------------- /datasets/3BPA/random_split.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/datasets/3BPA/random_split.py -------------------------------------------------------------------------------- /datasets/AcAc/random_split.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/datasets/AcAc/random_split.py -------------------------------------------------------------------------------- /datasets/HEA/.DS_Store: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/datasets/HEA/.DS_Store -------------------------------------------------------------------------------- /datasets/HEA/inference_time/dump_atom.extxyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/datasets/HEA/inference_time/dump_atom.extxyz -------------------------------------------------------------------------------- /datasets/HEA/prepare_deformed_experiments.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/datasets/HEA/prepare_deformed_experiments.py -------------------------------------------------------------------------------- /datasets/HEA/prepare_extxyz.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/datasets/HEA/prepare_extxyz.py -------------------------------------------------------------------------------- /datasets/HEA/split_train.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/datasets/HEA/split_train.py -------------------------------------------------------------------------------- /datasets/point_charges/generate_cluster.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/datasets/point_charges/generate_cluster.py -------------------------------------------------------------------------------- /datasets/point_charges/generate_dataset.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/datasets/point_charges/generate_dataset.py -------------------------------------------------------------------------------- /datasets/rmd17/prepare_extxyz.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/datasets/rmd17/prepare_extxyz.py -------------------------------------------------------------------------------- /examples/dimos/inference.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inference.py -------------------------------------------------------------------------------- /examples/dimos/inference_ff.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inference_ff.py -------------------------------------------------------------------------------- /examples/dimos/inputs/ala3.gro: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/ala3.gro -------------------------------------------------------------------------------- /examples/dimos/inputs/ala3.top: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/ala3.top -------------------------------------------------------------------------------- /examples/dimos/inputs/ala3_cat.gro: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/ala3_cat.gro -------------------------------------------------------------------------------- /examples/dimos/inputs/ala3_cat.top: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/ala3_cat.top -------------------------------------------------------------------------------- /examples/dimos/inputs/crambin.gro: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/crambin.gro -------------------------------------------------------------------------------- /examples/dimos/inputs/crambin.top: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/crambin.top -------------------------------------------------------------------------------- /examples/dimos/inputs/trp.gro: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/trp.gro -------------------------------------------------------------------------------- /examples/dimos/inputs/trp.top: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/trp.top -------------------------------------------------------------------------------- /examples/dimos/inputs/water.gro: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water.gro -------------------------------------------------------------------------------- /examples/dimos/inputs/water.top: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water.top -------------------------------------------------------------------------------- /examples/dimos/inputs/water_099_molal.gro: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_099_molal.gro -------------------------------------------------------------------------------- /examples/dimos/inputs/water_099_molal.top: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_099_molal.top -------------------------------------------------------------------------------- /examples/dimos/inputs/water_1024.top: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_1024.top -------------------------------------------------------------------------------- /examples/dimos/inputs/water_1024_npt.gro: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_1024_npt.gro -------------------------------------------------------------------------------- /examples/dimos/inputs/water_16384.top: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_16384.top -------------------------------------------------------------------------------- /examples/dimos/inputs/water_16384_npt.gro: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_16384_npt.gro -------------------------------------------------------------------------------- /examples/dimos/inputs/water_199_molal.gro: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_199_molal.gro -------------------------------------------------------------------------------- /examples/dimos/inputs/water_199_molal.top: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_199_molal.top -------------------------------------------------------------------------------- /examples/dimos/inputs/water_2048.top: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_2048.top -------------------------------------------------------------------------------- /examples/dimos/inputs/water_2048_npt.gro: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_2048_npt.gro -------------------------------------------------------------------------------- /examples/dimos/inputs/water_256.top: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_256.top -------------------------------------------------------------------------------- /examples/dimos/inputs/water_256_npt.gro: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_256_npt.gro -------------------------------------------------------------------------------- /examples/dimos/inputs/water_307_molal.gro: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_307_molal.gro -------------------------------------------------------------------------------- /examples/dimos/inputs/water_307_molal.top: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_307_molal.top -------------------------------------------------------------------------------- /examples/dimos/inputs/water_32768.top: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_32768.top -------------------------------------------------------------------------------- /examples/dimos/inputs/water_32768_npt.gro: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_32768_npt.gro -------------------------------------------------------------------------------- /examples/dimos/inputs/water_405_molal.gro: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_405_molal.gro -------------------------------------------------------------------------------- /examples/dimos/inputs/water_405_molal.top: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_405_molal.top -------------------------------------------------------------------------------- /examples/dimos/inputs/water_4096.top: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_4096.top -------------------------------------------------------------------------------- /examples/dimos/inputs/water_4096_npt.gro: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_4096_npt.gro -------------------------------------------------------------------------------- /examples/dimos/inputs/water_500_molal.gro: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_500_molal.gro -------------------------------------------------------------------------------- /examples/dimos/inputs/water_500_molal.top: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_500_molal.top -------------------------------------------------------------------------------- /examples/dimos/inputs/water_512.top: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_512.top -------------------------------------------------------------------------------- /examples/dimos/inputs/water_512_npt.gro: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_512_npt.gro -------------------------------------------------------------------------------- /examples/dimos/inputs/water_65536.top: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_65536.top -------------------------------------------------------------------------------- /examples/dimos/inputs/water_65536_npt.gro: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_65536_npt.gro -------------------------------------------------------------------------------- /examples/dimos/inputs/water_8192.top: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_8192.top -------------------------------------------------------------------------------- /examples/dimos/inputs/water_8192_npt.gro: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/inputs/water_8192_npt.gro -------------------------------------------------------------------------------- /examples/dimos/run_metad_ala3.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/run_metad_ala3.py -------------------------------------------------------------------------------- /examples/dimos/run_metad_ala3_cat.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/run_metad_ala3_cat.py -------------------------------------------------------------------------------- /examples/dimos/run_metad_ff_ala3.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/run_metad_ff_ala3.py -------------------------------------------------------------------------------- /examples/dimos/run_metad_ff_ala3_cat.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/run_metad_ff_ala3_cat.py -------------------------------------------------------------------------------- /examples/dimos/run_molecular_dynamics_ala3.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/run_molecular_dynamics_ala3.py -------------------------------------------------------------------------------- /examples/dimos/run_molecular_dynamics_ala3_cat.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/run_molecular_dynamics_ala3_cat.py -------------------------------------------------------------------------------- /examples/dimos/run_molecular_dynamics_crambin.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/run_molecular_dynamics_crambin.py -------------------------------------------------------------------------------- /examples/dimos/run_molecular_dynamics_ff_ala3.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/run_molecular_dynamics_ff_ala3.py -------------------------------------------------------------------------------- /examples/dimos/run_molecular_dynamics_ff_ala3_cat.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/run_molecular_dynamics_ff_ala3_cat.py -------------------------------------------------------------------------------- /examples/dimos/run_molecular_dynamics_ff_crambin.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/run_molecular_dynamics_ff_crambin.py -------------------------------------------------------------------------------- /examples/dimos/run_molecular_dynamics_ff_trp.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/run_molecular_dynamics_ff_trp.py -------------------------------------------------------------------------------- /examples/dimos/run_molecular_dynamics_ff_water.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/run_molecular_dynamics_ff_water.py -------------------------------------------------------------------------------- /examples/dimos/run_molecular_dynamics_ff_water_nacl.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/run_molecular_dynamics_ff_water_nacl.py -------------------------------------------------------------------------------- /examples/dimos/run_molecular_dynamics_trp.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/run_molecular_dynamics_trp.py -------------------------------------------------------------------------------- /examples/dimos/run_molecular_dynamics_water.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/run_molecular_dynamics_water.py -------------------------------------------------------------------------------- /examples/dimos/run_molecular_dynamics_water_nacl.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/run_molecular_dynamics_water_nacl.py -------------------------------------------------------------------------------- /examples/dimos/run_pbmetad_ff_trp.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/run_pbmetad_ff_trp.py -------------------------------------------------------------------------------- /examples/dimos/run_pbmetad_trp.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/dimos/run_pbmetad_trp.py -------------------------------------------------------------------------------- /examples/point_charges/run_coulomb.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/point_charges/run_coulomb.py -------------------------------------------------------------------------------- /examples/point_charges/run_les.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/point_charges/run_les.py -------------------------------------------------------------------------------- /examples/run_molecular_dynamics_DHA.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/run_molecular_dynamics_DHA.py -------------------------------------------------------------------------------- /examples/run_molecular_dynamics_HEA.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/run_molecular_dynamics_HEA.py -------------------------------------------------------------------------------- /examples/run_training_DHA.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/run_training_DHA.py -------------------------------------------------------------------------------- /examples/run_training_HEA.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/run_training_HEA.py -------------------------------------------------------------------------------- /examples/run_training_SPICE.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/run_training_SPICE.py -------------------------------------------------------------------------------- /examples/using_ictp.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/examples/using_ictp.ipynb -------------------------------------------------------------------------------- /experiments/3BPA.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/experiments/3BPA.py -------------------------------------------------------------------------------- /experiments/3BPA_scaling.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/experiments/3BPA_scaling.py -------------------------------------------------------------------------------- /experiments/AcAc.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/experiments/AcAc.py -------------------------------------------------------------------------------- /experiments/HEA.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/experiments/HEA.py -------------------------------------------------------------------------------- /experiments/MD22.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/experiments/MD22.py -------------------------------------------------------------------------------- /experiments/rmd17.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/experiments/rmd17.py -------------------------------------------------------------------------------- /ictp-cuda.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp-cuda.yml -------------------------------------------------------------------------------- /ictp/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /ictp/data/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /ictp/data/data.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/data/data.py -------------------------------------------------------------------------------- /ictp/data/datasets.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/data/datasets.py -------------------------------------------------------------------------------- /ictp/data/neighbors.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/data/neighbors.py -------------------------------------------------------------------------------- /ictp/data/tools.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/data/tools.py -------------------------------------------------------------------------------- /ictp/interfaces/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /ictp/interfaces/ase.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/interfaces/ase.py -------------------------------------------------------------------------------- /ictp/interfaces/dimos.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/interfaces/dimos.py -------------------------------------------------------------------------------- /ictp/model/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /ictp/model/calculators.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/model/calculators.py -------------------------------------------------------------------------------- /ictp/model/d4data/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/model/d4data/README.md -------------------------------------------------------------------------------- /ictp/model/d4data/alphaiw.pth: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/model/d4data/alphaiw.pth -------------------------------------------------------------------------------- /ictp/model/d4data/ascale.pth: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/model/d4data/ascale.pth -------------------------------------------------------------------------------- /ictp/model/d4data/casimir_polder_weights.pth: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/model/d4data/casimir_polder_weights.pth -------------------------------------------------------------------------------- /ictp/model/d4data/cn.pth: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/model/d4data/cn.pth -------------------------------------------------------------------------------- /ictp/model/d4data/en.pth: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/model/d4data/en.pth -------------------------------------------------------------------------------- /ictp/model/d4data/fixgweights.pth: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/model/d4data/fixgweights.pth -------------------------------------------------------------------------------- /ictp/model/d4data/gam.pth: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/model/d4data/gam.pth -------------------------------------------------------------------------------- /ictp/model/d4data/hcount.pth: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/model/d4data/hcount.pth -------------------------------------------------------------------------------- /ictp/model/d4data/ncount_mask.pth: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/model/d4data/ncount_mask.pth -------------------------------------------------------------------------------- /ictp/model/d4data/ncount_weight.pth: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/model/d4data/ncount_weight.pth -------------------------------------------------------------------------------- /ictp/model/d4data/rcov.pth: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/model/d4data/rcov.pth -------------------------------------------------------------------------------- /ictp/model/d4data/refh.pth: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/model/d4data/refh.pth -------------------------------------------------------------------------------- /ictp/model/d4data/refq.pth: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/model/d4data/refq.pth -------------------------------------------------------------------------------- /ictp/model/d4data/refsys.pth: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/model/d4data/refsys.pth -------------------------------------------------------------------------------- /ictp/model/d4data/secaiw.pth: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/model/d4data/secaiw.pth -------------------------------------------------------------------------------- /ictp/model/d4data/sqrt_r4r2.pth: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/model/d4data/sqrt_r4r2.pth -------------------------------------------------------------------------------- /ictp/model/d4data/sscale.pth: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/model/d4data/sscale.pth -------------------------------------------------------------------------------- /ictp/model/d4data/zeff.pth: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/model/d4data/zeff.pth -------------------------------------------------------------------------------- /ictp/model/forward.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/model/forward.py -------------------------------------------------------------------------------- /ictp/model/pair_potentials.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/model/pair_potentials.py -------------------------------------------------------------------------------- /ictp/model/partial_charges.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/model/partial_charges.py -------------------------------------------------------------------------------- /ictp/nn/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /ictp/nn/layers.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/nn/layers.py -------------------------------------------------------------------------------- /ictp/nn/radial.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/nn/radial.py -------------------------------------------------------------------------------- /ictp/nn/representations.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/nn/representations.py -------------------------------------------------------------------------------- /ictp/o3/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /ictp/o3/cartesian_harmonics.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/o3/cartesian_harmonics.py -------------------------------------------------------------------------------- /ictp/o3/linear_transform.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/o3/linear_transform.py -------------------------------------------------------------------------------- /ictp/o3/product_basis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/o3/product_basis.py -------------------------------------------------------------------------------- /ictp/o3/tensor_product.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/o3/tensor_product.py -------------------------------------------------------------------------------- /ictp/strategies.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/strategies.py -------------------------------------------------------------------------------- /ictp/training/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /ictp/training/callbacks.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/training/callbacks.py -------------------------------------------------------------------------------- /ictp/training/loss_fns.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/training/loss_fns.py -------------------------------------------------------------------------------- /ictp/training/sam.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/training/sam.py -------------------------------------------------------------------------------- /ictp/training/trainer.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/training/trainer.py -------------------------------------------------------------------------------- /ictp/utils/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /ictp/utils/config.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/utils/config.py -------------------------------------------------------------------------------- /ictp/utils/dimos/bspline.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/utils/dimos/bspline.py -------------------------------------------------------------------------------- /ictp/utils/math.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/utils/math.py -------------------------------------------------------------------------------- /ictp/utils/misc.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/utils/misc.py -------------------------------------------------------------------------------- /ictp/utils/o3.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/utils/o3.py -------------------------------------------------------------------------------- /ictp/utils/torch_geometric/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/utils/torch_geometric/__init__.py -------------------------------------------------------------------------------- /ictp/utils/torch_geometric/batch.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/utils/torch_geometric/batch.py -------------------------------------------------------------------------------- /ictp/utils/torch_geometric/data.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/utils/torch_geometric/data.py -------------------------------------------------------------------------------- /ictp/utils/torch_geometric/dataloader.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/utils/torch_geometric/dataloader.py -------------------------------------------------------------------------------- /ictp/utils/torch_geometric/dataset.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/utils/torch_geometric/dataset.py -------------------------------------------------------------------------------- /ictp/utils/torch_geometric/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp/utils/torch_geometric/utils.py -------------------------------------------------------------------------------- /ictp_lr.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/ictp_lr.png -------------------------------------------------------------------------------- /tensor_and_tensor_product.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/tensor_and_tensor_product.png -------------------------------------------------------------------------------- /test/__init__.py: -------------------------------------------------------------------------------- 1 | from .utils import * -------------------------------------------------------------------------------- /test/model/coulomb_energy_cutoff.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/model/coulomb_energy_cutoff.pdf -------------------------------------------------------------------------------- /test/model/coulomb_energy_no_cutoff.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/model/coulomb_energy_no_cutoff.pdf -------------------------------------------------------------------------------- /test/model/dispersion_energy_cutoff.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/model/dispersion_energy_cutoff.pdf -------------------------------------------------------------------------------- /test/model/ewald_energy.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/model/ewald_energy.pdf -------------------------------------------------------------------------------- /test/model/spce/metadata.README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/model/spce/metadata.README -------------------------------------------------------------------------------- /test/model/spce/prepare_extxyz.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/model/spce/prepare_extxyz.py -------------------------------------------------------------------------------- /test/model/spce/spce.extxyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/model/spce/spce.extxyz -------------------------------------------------------------------------------- /test/model/spce/spce_sample_config_periodic1.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/model/spce/spce_sample_config_periodic1.txt -------------------------------------------------------------------------------- /test/model/spce/spce_sample_config_periodic2.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/model/spce/spce_sample_config_periodic2.txt -------------------------------------------------------------------------------- /test/model/spce/spce_sample_config_periodic3.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/model/spce/spce_sample_config_periodic3.txt -------------------------------------------------------------------------------- /test/model/spce/spce_sample_config_periodic4.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/model/spce/spce_sample_config_periodic4.txt -------------------------------------------------------------------------------- /test/model/spme_energy.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/model/spme_energy.pdf -------------------------------------------------------------------------------- /test/model/test_pair_potentials.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/model/test_pair_potentials.py -------------------------------------------------------------------------------- /test/model/test_properties.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/model/test_properties.py -------------------------------------------------------------------------------- /test/model/vasp/CaF2.vasp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/model/vasp/CaF2.vasp -------------------------------------------------------------------------------- /test/model/vasp/CsCl.vasp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/model/vasp/CsCl.vasp -------------------------------------------------------------------------------- /test/model/vasp/NaCl.vasp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/model/vasp/NaCl.vasp -------------------------------------------------------------------------------- /test/model/vasp/TiO2.vasp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/model/vasp/TiO2.vasp -------------------------------------------------------------------------------- /test/model/vasp/ZnO-Cub.vasp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/model/vasp/ZnO-Cub.vasp -------------------------------------------------------------------------------- /test/model/vasp/ZnO-Hex.vasp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/model/vasp/ZnO-Hex.vasp -------------------------------------------------------------------------------- /test/model/zbl_repulsion_energy.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/model/zbl_repulsion_energy.pdf -------------------------------------------------------------------------------- /test/nn/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /test/nn/test_layers.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/nn/test_layers.py -------------------------------------------------------------------------------- /test/nn/test_radial.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/nn/test_radial.py -------------------------------------------------------------------------------- /test/o3/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /test/o3/test_cartesian_harmonics.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/o3/test_cartesian_harmonics.py -------------------------------------------------------------------------------- /test/o3/test_product_basis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/o3/test_product_basis.py -------------------------------------------------------------------------------- /test/o3/test_tensor_product.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/o3/test_tensor_product.py -------------------------------------------------------------------------------- /test/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nec-research/ictp/HEAD/test/utils.py --------------------------------------------------------------------------------