├── .gitignore ├── Cu ├── Cu.snapcoeff ├── Cu.snapparam ├── README.md └── training │ ├── AIMD.json │ ├── Elastic.json │ ├── README.md │ ├── Surface.json │ └── Vacancy.json ├── LICENSE ├── Li3N ├── Li3N.snapcoeff ├── Li3N.snapparam ├── README.md ├── data.li3n └── training │ ├── AIMD.json │ ├── Elastic.json │ └── Lattice.json ├── Mo ├── Mo.snapcoeff ├── Mo.snapparam ├── README.md ├── training │ ├── AIMD_NPT.json │ ├── AIMD_NVT.json │ ├── Elastic.json │ ├── GB.json │ ├── README.md │ ├── Surface.json │ ├── Vacancy.json │ └── weights.png └── usage │ └── elastic_example │ ├── Mo.snap │ ├── Mo.snapcoeff │ ├── Mo.snapparam │ ├── README.md │ ├── displace.mod │ ├── elastic.txt │ ├── in.elastic │ ├── init.mod │ ├── log.lammps │ ├── potential.mod │ └── restart.equil ├── NbMoTaW ├── README.md ├── Ta-W-Nb-Mo.snapcoeff ├── Ta-W-Nb-Mo.snapparam └── training │ ├── MoTa_SS.json │ ├── MoTa_Test.json │ ├── MoW_SS.json │ ├── MoW_Test.json │ ├── Mo_AIMD.json │ ├── Mo_Elastic.json │ ├── Mo_Surface.json │ ├── Mo_Test.json │ ├── Multinary_SQS.json │ ├── Multinary_Test.json │ ├── NbMo_SS.json │ ├── NbMo_Test.json │ ├── NbTa_SS.json │ ├── NbTa_Test.json │ ├── NbW_SS.json │ ├── NbW_Test.json │ ├── Nb_AIMD.json │ ├── Nb_Elastic.json │ ├── Nb_Surface.json │ ├── Nb_Test.json │ ├── README.md │ ├── TaW_SS.json │ ├── TaW_Test.json │ ├── Ta_AIMD.json │ ├── Ta_Elastic.json │ ├── Ta_Surface.json │ ├── Ta_Test.json │ ├── W_AIMD.json │ ├── W_Elastic.json │ ├── W_Surface.json │ └── W_Test.json ├── Ni-Mo ├── Ni_Mo.snapcoeff ├── Ni_Mo.snapparam ├── README.md └── training │ ├── Mo_dopedwith_Ni.json │ ├── Ni3Mo_AIMD.json │ ├── Ni3Mo_Elastic.json │ ├── Ni4Mo_AIMD.json │ ├── Ni4Mo_Elastic.json │ ├── Ni_dopedwith_Mo.json │ └── README.md ├── Ni ├── Ni.snapcoeff ├── Ni.snapparam ├── README.md └── training │ ├── AIMD.json │ ├── Elastic.json │ ├── README.md │ ├── Surface.json │ ├── Surface_test.json │ └── Vacancy.json └── README.md /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/.gitignore -------------------------------------------------------------------------------- /Cu/Cu.snapcoeff: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Cu/Cu.snapcoeff -------------------------------------------------------------------------------- /Cu/Cu.snapparam: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Cu/Cu.snapparam -------------------------------------------------------------------------------- /Cu/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Cu/README.md -------------------------------------------------------------------------------- /Cu/training/AIMD.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Cu/training/AIMD.json -------------------------------------------------------------------------------- /Cu/training/Elastic.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Cu/training/Elastic.json -------------------------------------------------------------------------------- /Cu/training/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Cu/training/README.md -------------------------------------------------------------------------------- /Cu/training/Surface.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Cu/training/Surface.json -------------------------------------------------------------------------------- /Cu/training/Vacancy.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Cu/training/Vacancy.json -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/LICENSE -------------------------------------------------------------------------------- /Li3N/Li3N.snapcoeff: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Li3N/Li3N.snapcoeff -------------------------------------------------------------------------------- /Li3N/Li3N.snapparam: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Li3N/Li3N.snapparam -------------------------------------------------------------------------------- /Li3N/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Li3N/README.md -------------------------------------------------------------------------------- /Li3N/data.li3n: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Li3N/data.li3n -------------------------------------------------------------------------------- /Li3N/training/AIMD.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Li3N/training/AIMD.json -------------------------------------------------------------------------------- /Li3N/training/Elastic.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Li3N/training/Elastic.json -------------------------------------------------------------------------------- /Li3N/training/Lattice.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Li3N/training/Lattice.json -------------------------------------------------------------------------------- /Mo/Mo.snapcoeff: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Mo/Mo.snapcoeff -------------------------------------------------------------------------------- /Mo/Mo.snapparam: -------------------------------------------------------------------------------- 1 | rcutfac 4.615858 2 | twojmax 6 -------------------------------------------------------------------------------- /Mo/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Mo/README.md -------------------------------------------------------------------------------- /Mo/training/AIMD_NPT.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Mo/training/AIMD_NPT.json -------------------------------------------------------------------------------- /Mo/training/AIMD_NVT.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Mo/training/AIMD_NVT.json -------------------------------------------------------------------------------- /Mo/training/Elastic.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Mo/training/Elastic.json -------------------------------------------------------------------------------- /Mo/training/GB.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Mo/training/GB.json -------------------------------------------------------------------------------- /Mo/training/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Mo/training/README.md -------------------------------------------------------------------------------- /Mo/training/Surface.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Mo/training/Surface.json -------------------------------------------------------------------------------- /Mo/training/Vacancy.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Mo/training/Vacancy.json -------------------------------------------------------------------------------- /Mo/training/weights.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Mo/training/weights.png -------------------------------------------------------------------------------- /Mo/usage/elastic_example/Mo.snap: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Mo/usage/elastic_example/Mo.snap -------------------------------------------------------------------------------- /Mo/usage/elastic_example/Mo.snapcoeff: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Mo/usage/elastic_example/Mo.snapcoeff -------------------------------------------------------------------------------- /Mo/usage/elastic_example/Mo.snapparam: -------------------------------------------------------------------------------- 1 | rcutfac 4.615858 2 | twojmax 6 -------------------------------------------------------------------------------- /Mo/usage/elastic_example/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Mo/usage/elastic_example/README.md -------------------------------------------------------------------------------- /Mo/usage/elastic_example/displace.mod: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Mo/usage/elastic_example/displace.mod -------------------------------------------------------------------------------- /Mo/usage/elastic_example/elastic.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Mo/usage/elastic_example/elastic.txt -------------------------------------------------------------------------------- /Mo/usage/elastic_example/in.elastic: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Mo/usage/elastic_example/in.elastic -------------------------------------------------------------------------------- /Mo/usage/elastic_example/init.mod: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Mo/usage/elastic_example/init.mod -------------------------------------------------------------------------------- /Mo/usage/elastic_example/log.lammps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Mo/usage/elastic_example/log.lammps -------------------------------------------------------------------------------- /Mo/usage/elastic_example/potential.mod: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Mo/usage/elastic_example/potential.mod -------------------------------------------------------------------------------- /Mo/usage/elastic_example/restart.equil: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Mo/usage/elastic_example/restart.equil -------------------------------------------------------------------------------- /NbMoTaW/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/README.md -------------------------------------------------------------------------------- /NbMoTaW/Ta-W-Nb-Mo.snapcoeff: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/Ta-W-Nb-Mo.snapcoeff -------------------------------------------------------------------------------- /NbMoTaW/Ta-W-Nb-Mo.snapparam: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/Ta-W-Nb-Mo.snapparam -------------------------------------------------------------------------------- /NbMoTaW/training/MoTa_SS.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/MoTa_SS.json -------------------------------------------------------------------------------- /NbMoTaW/training/MoTa_Test.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/MoTa_Test.json -------------------------------------------------------------------------------- /NbMoTaW/training/MoW_SS.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/MoW_SS.json -------------------------------------------------------------------------------- /NbMoTaW/training/MoW_Test.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/MoW_Test.json -------------------------------------------------------------------------------- /NbMoTaW/training/Mo_AIMD.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/Mo_AIMD.json -------------------------------------------------------------------------------- /NbMoTaW/training/Mo_Elastic.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/Mo_Elastic.json -------------------------------------------------------------------------------- /NbMoTaW/training/Mo_Surface.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/Mo_Surface.json -------------------------------------------------------------------------------- /NbMoTaW/training/Mo_Test.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/Mo_Test.json -------------------------------------------------------------------------------- /NbMoTaW/training/Multinary_SQS.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/Multinary_SQS.json -------------------------------------------------------------------------------- /NbMoTaW/training/Multinary_Test.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/Multinary_Test.json -------------------------------------------------------------------------------- /NbMoTaW/training/NbMo_SS.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/NbMo_SS.json -------------------------------------------------------------------------------- /NbMoTaW/training/NbMo_Test.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/NbMo_Test.json -------------------------------------------------------------------------------- /NbMoTaW/training/NbTa_SS.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/NbTa_SS.json -------------------------------------------------------------------------------- /NbMoTaW/training/NbTa_Test.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/NbTa_Test.json -------------------------------------------------------------------------------- /NbMoTaW/training/NbW_SS.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/NbW_SS.json -------------------------------------------------------------------------------- /NbMoTaW/training/NbW_Test.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/NbW_Test.json -------------------------------------------------------------------------------- /NbMoTaW/training/Nb_AIMD.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/Nb_AIMD.json -------------------------------------------------------------------------------- /NbMoTaW/training/Nb_Elastic.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/Nb_Elastic.json -------------------------------------------------------------------------------- /NbMoTaW/training/Nb_Surface.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/Nb_Surface.json -------------------------------------------------------------------------------- /NbMoTaW/training/Nb_Test.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/Nb_Test.json -------------------------------------------------------------------------------- /NbMoTaW/training/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/README.md -------------------------------------------------------------------------------- /NbMoTaW/training/TaW_SS.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/TaW_SS.json -------------------------------------------------------------------------------- /NbMoTaW/training/TaW_Test.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/TaW_Test.json -------------------------------------------------------------------------------- /NbMoTaW/training/Ta_AIMD.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/Ta_AIMD.json -------------------------------------------------------------------------------- /NbMoTaW/training/Ta_Elastic.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/Ta_Elastic.json -------------------------------------------------------------------------------- /NbMoTaW/training/Ta_Surface.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/Ta_Surface.json -------------------------------------------------------------------------------- /NbMoTaW/training/Ta_Test.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/Ta_Test.json -------------------------------------------------------------------------------- /NbMoTaW/training/W_AIMD.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/W_AIMD.json -------------------------------------------------------------------------------- /NbMoTaW/training/W_Elastic.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/W_Elastic.json -------------------------------------------------------------------------------- /NbMoTaW/training/W_Surface.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/W_Surface.json -------------------------------------------------------------------------------- /NbMoTaW/training/W_Test.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/NbMoTaW/training/W_Test.json -------------------------------------------------------------------------------- /Ni-Mo/Ni_Mo.snapcoeff: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Ni-Mo/Ni_Mo.snapcoeff -------------------------------------------------------------------------------- /Ni-Mo/Ni_Mo.snapparam: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Ni-Mo/Ni_Mo.snapparam -------------------------------------------------------------------------------- /Ni-Mo/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Ni-Mo/README.md -------------------------------------------------------------------------------- /Ni-Mo/training/Mo_dopedwith_Ni.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Ni-Mo/training/Mo_dopedwith_Ni.json -------------------------------------------------------------------------------- /Ni-Mo/training/Ni3Mo_AIMD.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Ni-Mo/training/Ni3Mo_AIMD.json -------------------------------------------------------------------------------- /Ni-Mo/training/Ni3Mo_Elastic.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Ni-Mo/training/Ni3Mo_Elastic.json -------------------------------------------------------------------------------- /Ni-Mo/training/Ni4Mo_AIMD.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Ni-Mo/training/Ni4Mo_AIMD.json -------------------------------------------------------------------------------- /Ni-Mo/training/Ni4Mo_Elastic.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Ni-Mo/training/Ni4Mo_Elastic.json -------------------------------------------------------------------------------- /Ni-Mo/training/Ni_dopedwith_Mo.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Ni-Mo/training/Ni_dopedwith_Mo.json -------------------------------------------------------------------------------- /Ni-Mo/training/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Ni-Mo/training/README.md -------------------------------------------------------------------------------- /Ni/Ni.snapcoeff: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Ni/Ni.snapcoeff -------------------------------------------------------------------------------- /Ni/Ni.snapparam: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Ni/Ni.snapparam -------------------------------------------------------------------------------- /Ni/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Ni/README.md -------------------------------------------------------------------------------- /Ni/training/AIMD.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Ni/training/AIMD.json -------------------------------------------------------------------------------- /Ni/training/Elastic.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Ni/training/Elastic.json -------------------------------------------------------------------------------- /Ni/training/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Ni/training/README.md -------------------------------------------------------------------------------- /Ni/training/Surface.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Ni/training/Surface.json -------------------------------------------------------------------------------- /Ni/training/Surface_test.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Ni/training/Surface_test.json -------------------------------------------------------------------------------- /Ni/training/Vacancy.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/Ni/training/Vacancy.json -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialyzeai/snap/HEAD/README.md --------------------------------------------------------------------------------