├── README.md └── model ├── ani-1xnr.info └── ani-1xnr ├── .DS_Store ├── rHCNO-5.2R_32-3.5A_a8-4.params ├── sae_linfit.dat ├── train0 ├── .DS_Store ├── cost.dat ├── inputtrain.ipt ├── networks │ ├── ANN-C.nnf │ ├── ANN-C.nnf-l1.bparam │ ├── ANN-C.nnf-l1.wparam │ ├── ANN-C.nnf-l2.bparam │ ├── ANN-C.nnf-l2.wparam │ ├── ANN-C.nnf-l3.bparam │ ├── ANN-C.nnf-l3.wparam │ ├── ANN-C.nnf-l4.bparam │ ├── ANN-C.nnf-l4.wparam │ ├── ANN-H.nnf │ ├── ANN-H.nnf-l1.bparam │ ├── ANN-H.nnf-l1.wparam │ ├── ANN-H.nnf-l2.bparam │ ├── ANN-H.nnf-l2.wparam │ ├── ANN-H.nnf-l3.bparam │ ├── ANN-H.nnf-l3.wparam │ ├── ANN-H.nnf-l4.bparam │ ├── ANN-H.nnf-l4.wparam │ ├── ANN-N.nnf │ ├── ANN-N.nnf-l1.bparam │ ├── ANN-N.nnf-l1.wparam │ ├── ANN-N.nnf-l2.bparam │ ├── ANN-N.nnf-l2.wparam │ ├── ANN-N.nnf-l3.bparam │ ├── ANN-N.nnf-l3.wparam │ ├── ANN-N.nnf-l4.bparam │ ├── ANN-N.nnf-l4.wparam │ ├── ANN-O.nnf │ ├── ANN-O.nnf-l1.bparam │ ├── ANN-O.nnf-l1.wparam │ ├── ANN-O.nnf-l2.bparam │ ├── ANN-O.nnf-l2.wparam │ ├── ANN-O.nnf-l3.bparam │ ├── ANN-O.nnf-l3.wparam │ ├── ANN-O.nnf-l4.bparam │ └── ANN-O.nnf-l4.wparam ├── output.opt ├── rHCNO-5.2R_32-3.5A_a8-4.params ├── sae_linfit.dat └── tolerance.dat ├── train1 ├── cost.dat ├── inputtrain.ipt ├── networks │ ├── ANN-C.nnf │ ├── ANN-C.nnf-l1.bparam │ ├── ANN-C.nnf-l1.wparam │ ├── ANN-C.nnf-l2.bparam │ ├── ANN-C.nnf-l2.wparam │ ├── ANN-C.nnf-l3.bparam │ ├── ANN-C.nnf-l3.wparam │ ├── ANN-C.nnf-l4.bparam │ ├── ANN-C.nnf-l4.wparam │ ├── ANN-H.nnf │ ├── ANN-H.nnf-l1.bparam │ ├── ANN-H.nnf-l1.wparam │ ├── ANN-H.nnf-l2.bparam │ ├── ANN-H.nnf-l2.wparam │ ├── ANN-H.nnf-l3.bparam │ ├── ANN-H.nnf-l3.wparam │ ├── ANN-H.nnf-l4.bparam │ ├── ANN-H.nnf-l4.wparam │ ├── ANN-N.nnf │ ├── ANN-N.nnf-l1.bparam │ ├── ANN-N.nnf-l1.wparam │ ├── ANN-N.nnf-l2.bparam │ ├── ANN-N.nnf-l2.wparam │ ├── ANN-N.nnf-l3.bparam │ ├── ANN-N.nnf-l3.wparam │ ├── ANN-N.nnf-l4.bparam │ ├── ANN-N.nnf-l4.wparam │ ├── ANN-O.nnf │ ├── ANN-O.nnf-l1.bparam │ ├── ANN-O.nnf-l1.wparam │ ├── ANN-O.nnf-l2.bparam │ ├── ANN-O.nnf-l2.wparam │ ├── ANN-O.nnf-l3.bparam │ ├── ANN-O.nnf-l3.wparam │ ├── ANN-O.nnf-l4.bparam │ └── ANN-O.nnf-l4.wparam ├── output.opt ├── rHCNO-5.2R_32-3.5A_a8-4.params ├── sae_linfit.dat └── tolerance.dat ├── train2 ├── cost.dat ├── inputtrain.ipt ├── networks │ ├── ANN-C.nnf │ ├── ANN-C.nnf-l1.bparam │ ├── ANN-C.nnf-l1.wparam │ ├── ANN-C.nnf-l2.bparam │ ├── ANN-C.nnf-l2.wparam │ ├── ANN-C.nnf-l3.bparam │ ├── ANN-C.nnf-l3.wparam │ ├── ANN-C.nnf-l4.bparam │ ├── ANN-C.nnf-l4.wparam │ ├── ANN-H.nnf │ ├── ANN-H.nnf-l1.bparam │ ├── ANN-H.nnf-l1.wparam │ ├── ANN-H.nnf-l2.bparam │ ├── ANN-H.nnf-l2.wparam │ ├── ANN-H.nnf-l3.bparam │ ├── ANN-H.nnf-l3.wparam │ ├── ANN-H.nnf-l4.bparam │ ├── ANN-H.nnf-l4.wparam │ ├── ANN-N.nnf │ ├── ANN-N.nnf-l1.bparam │ ├── ANN-N.nnf-l1.wparam │ ├── ANN-N.nnf-l2.bparam │ ├── ANN-N.nnf-l2.wparam │ ├── ANN-N.nnf-l3.bparam │ ├── ANN-N.nnf-l3.wparam │ ├── ANN-N.nnf-l4.bparam │ ├── ANN-N.nnf-l4.wparam │ ├── ANN-O.nnf │ ├── ANN-O.nnf-l1.bparam │ ├── ANN-O.nnf-l1.wparam │ ├── ANN-O.nnf-l2.bparam │ ├── ANN-O.nnf-l2.wparam │ ├── ANN-O.nnf-l3.bparam │ ├── ANN-O.nnf-l3.wparam │ ├── ANN-O.nnf-l4.bparam │ └── ANN-O.nnf-l4.wparam ├── output.opt ├── rHCNO-5.2R_32-3.5A_a8-4.params ├── sae_linfit.dat └── tolerance.dat ├── train3 ├── cost.dat ├── inputtrain.ipt ├── networks │ ├── ANN-C.nnf │ ├── ANN-C.nnf-l1.bparam │ ├── ANN-C.nnf-l1.wparam │ ├── ANN-C.nnf-l2.bparam │ ├── ANN-C.nnf-l2.wparam │ ├── ANN-C.nnf-l3.bparam │ ├── ANN-C.nnf-l3.wparam │ ├── ANN-C.nnf-l4.bparam │ ├── ANN-C.nnf-l4.wparam │ ├── ANN-H.nnf │ ├── ANN-H.nnf-l1.bparam │ ├── ANN-H.nnf-l1.wparam │ ├── ANN-H.nnf-l2.bparam │ ├── ANN-H.nnf-l2.wparam │ ├── ANN-H.nnf-l3.bparam │ ├── ANN-H.nnf-l3.wparam │ ├── ANN-H.nnf-l4.bparam │ ├── ANN-H.nnf-l4.wparam │ ├── ANN-N.nnf │ ├── ANN-N.nnf-l1.bparam │ ├── ANN-N.nnf-l1.wparam │ ├── ANN-N.nnf-l2.bparam │ ├── ANN-N.nnf-l2.wparam │ ├── ANN-N.nnf-l3.bparam │ ├── ANN-N.nnf-l3.wparam │ ├── ANN-N.nnf-l4.bparam │ ├── ANN-N.nnf-l4.wparam │ ├── ANN-O.nnf │ ├── ANN-O.nnf-l1.bparam │ ├── ANN-O.nnf-l1.wparam │ ├── ANN-O.nnf-l2.bparam │ ├── ANN-O.nnf-l2.wparam │ ├── ANN-O.nnf-l3.bparam │ ├── ANN-O.nnf-l3.wparam │ ├── ANN-O.nnf-l4.bparam │ └── ANN-O.nnf-l4.wparam ├── output.opt ├── rHCNO-5.2R_32-3.5A_a8-4.params ├── sae_linfit.dat └── tolerance.dat ├── train4 ├── cost.dat ├── inputtrain.ipt ├── networks │ ├── ANN-C.nnf │ ├── ANN-C.nnf-l1.bparam │ ├── ANN-C.nnf-l1.wparam │ ├── ANN-C.nnf-l2.bparam │ ├── ANN-C.nnf-l2.wparam │ ├── ANN-C.nnf-l3.bparam │ ├── ANN-C.nnf-l3.wparam │ ├── ANN-C.nnf-l4.bparam │ ├── ANN-C.nnf-l4.wparam │ ├── ANN-H.nnf │ ├── ANN-H.nnf-l1.bparam │ ├── ANN-H.nnf-l1.wparam │ ├── ANN-H.nnf-l2.bparam │ ├── ANN-H.nnf-l2.wparam │ ├── ANN-H.nnf-l3.bparam │ ├── ANN-H.nnf-l3.wparam │ ├── ANN-H.nnf-l4.bparam │ ├── ANN-H.nnf-l4.wparam │ ├── ANN-N.nnf │ ├── ANN-N.nnf-l1.bparam │ ├── ANN-N.nnf-l1.wparam │ ├── ANN-N.nnf-l2.bparam │ ├── ANN-N.nnf-l2.wparam │ ├── ANN-N.nnf-l3.bparam │ ├── ANN-N.nnf-l3.wparam │ ├── ANN-N.nnf-l4.bparam │ ├── ANN-N.nnf-l4.wparam │ ├── ANN-O.nnf │ ├── ANN-O.nnf-l1.bparam │ ├── ANN-O.nnf-l1.wparam │ ├── ANN-O.nnf-l2.bparam │ ├── ANN-O.nnf-l2.wparam │ ├── ANN-O.nnf-l3.bparam │ ├── ANN-O.nnf-l3.wparam │ ├── ANN-O.nnf-l4.bparam │ └── ANN-O.nnf-l4.wparam ├── output.opt ├── rHCNO-5.2R_32-3.5A_a8-4.params ├── sae_linfit.dat └── tolerance.dat ├── train5 ├── cost.dat ├── inputtrain.ipt ├── networks │ ├── ANN-C.nnf │ ├── ANN-C.nnf-l1.bparam │ ├── ANN-C.nnf-l1.wparam │ ├── ANN-C.nnf-l2.bparam │ ├── ANN-C.nnf-l2.wparam │ ├── ANN-C.nnf-l3.bparam │ ├── ANN-C.nnf-l3.wparam │ ├── ANN-C.nnf-l4.bparam │ ├── ANN-C.nnf-l4.wparam │ ├── ANN-H.nnf │ ├── ANN-H.nnf-l1.bparam │ ├── ANN-H.nnf-l1.wparam │ ├── ANN-H.nnf-l2.bparam │ ├── ANN-H.nnf-l2.wparam │ ├── ANN-H.nnf-l3.bparam │ ├── ANN-H.nnf-l3.wparam │ ├── ANN-H.nnf-l4.bparam │ ├── ANN-H.nnf-l4.wparam │ ├── ANN-N.nnf │ ├── ANN-N.nnf-l1.bparam │ ├── ANN-N.nnf-l1.wparam │ ├── ANN-N.nnf-l2.bparam │ ├── ANN-N.nnf-l2.wparam │ ├── ANN-N.nnf-l3.bparam │ ├── ANN-N.nnf-l3.wparam │ ├── ANN-N.nnf-l4.bparam │ ├── ANN-N.nnf-l4.wparam │ ├── ANN-O.nnf │ ├── ANN-O.nnf-l1.bparam │ ├── ANN-O.nnf-l1.wparam │ ├── ANN-O.nnf-l2.bparam │ ├── ANN-O.nnf-l2.wparam │ ├── ANN-O.nnf-l3.bparam │ ├── ANN-O.nnf-l3.wparam │ ├── ANN-O.nnf-l4.bparam │ └── ANN-O.nnf-l4.wparam ├── output.opt ├── rHCNO-5.2R_32-3.5A_a8-4.params ├── sae_linfit.dat └── tolerance.dat ├── train6 ├── cost.dat ├── inputtrain.ipt ├── networks │ ├── ANN-C.nnf │ ├── ANN-C.nnf-l1.bparam │ ├── ANN-C.nnf-l1.wparam │ ├── ANN-C.nnf-l2.bparam │ ├── ANN-C.nnf-l2.wparam │ ├── ANN-C.nnf-l3.bparam │ ├── ANN-C.nnf-l3.wparam │ ├── ANN-C.nnf-l4.bparam │ ├── ANN-C.nnf-l4.wparam │ ├── ANN-H.nnf │ ├── ANN-H.nnf-l1.bparam │ ├── ANN-H.nnf-l1.wparam │ ├── ANN-H.nnf-l2.bparam │ ├── ANN-H.nnf-l2.wparam │ ├── ANN-H.nnf-l3.bparam │ ├── ANN-H.nnf-l3.wparam │ ├── ANN-H.nnf-l4.bparam │ ├── ANN-H.nnf-l4.wparam │ ├── ANN-N.nnf │ ├── ANN-N.nnf-l1.bparam │ ├── ANN-N.nnf-l1.wparam │ ├── ANN-N.nnf-l2.bparam │ ├── ANN-N.nnf-l2.wparam │ ├── ANN-N.nnf-l3.bparam │ ├── ANN-N.nnf-l3.wparam │ ├── ANN-N.nnf-l4.bparam │ ├── ANN-N.nnf-l4.wparam │ ├── ANN-O.nnf │ ├── ANN-O.nnf-l1.bparam │ ├── ANN-O.nnf-l1.wparam │ ├── ANN-O.nnf-l2.bparam │ ├── ANN-O.nnf-l2.wparam │ ├── ANN-O.nnf-l3.bparam │ ├── ANN-O.nnf-l3.wparam │ ├── ANN-O.nnf-l4.bparam │ └── ANN-O.nnf-l4.wparam ├── output.opt ├── rHCNO-5.2R_32-3.5A_a8-4.params ├── sae_linfit.dat └── tolerance.dat └── train7 ├── cost.dat ├── inputtrain.ipt ├── networks ├── ANN-C.nnf ├── ANN-C.nnf-l1.bparam ├── ANN-C.nnf-l1.wparam ├── ANN-C.nnf-l2.bparam ├── ANN-C.nnf-l2.wparam ├── ANN-C.nnf-l3.bparam ├── ANN-C.nnf-l3.wparam ├── ANN-C.nnf-l4.bparam ├── ANN-C.nnf-l4.wparam ├── ANN-H.nnf ├── ANN-H.nnf-l1.bparam ├── ANN-H.nnf-l1.wparam ├── ANN-H.nnf-l2.bparam ├── ANN-H.nnf-l2.wparam ├── ANN-H.nnf-l3.bparam ├── ANN-H.nnf-l3.wparam ├── ANN-H.nnf-l4.bparam ├── ANN-H.nnf-l4.wparam ├── ANN-N.nnf ├── ANN-N.nnf-l1.bparam ├── ANN-N.nnf-l1.wparam ├── ANN-N.nnf-l2.bparam ├── ANN-N.nnf-l2.wparam ├── ANN-N.nnf-l3.bparam ├── ANN-N.nnf-l3.wparam ├── ANN-N.nnf-l4.bparam ├── ANN-N.nnf-l4.wparam ├── ANN-O.nnf ├── ANN-O.nnf-l1.bparam ├── ANN-O.nnf-l1.wparam ├── ANN-O.nnf-l2.bparam ├── ANN-O.nnf-l2.wparam ├── ANN-O.nnf-l3.bparam ├── ANN-O.nnf-l3.wparam ├── ANN-O.nnf-l4.bparam └── ANN-O.nnf-l4.wparam ├── output.opt ├── rHCNO-5.2R_32-3.5A_a8-4.params ├── sae_linfit.dat └── tolerance.dat /README.md: -------------------------------------------------------------------------------- 1 | ANI-1xnr 2 | 3 | This repository will contain companion data and model to the paper Exploring the frontiers of chemistry with a general reactive machine learning potential, by S. Zhang et al. https://doi.org/10.26434/chemrxiv-2022-15ct6-v3. In particular, we plan to release the final ANI-1xnr potential and the DFT calculations that comprise its training dataset. 4 | 5 | Required software 6 | 7 | Python3.5 or better Numpy H5PY 8 | 9 | ANI-1xnr Model 10 | 11 | The model (located within this repository: ani-1xnr/model/) can be used with the NeuroChem Binaries at one of the following locations: https://github.com/isayev/ASE_ANI https://github.com/atomistic-ml/neurochem 12 | -------------------------------------------------------------------------------- /model/ani-1xnr.info: -------------------------------------------------------------------------------- 1 | ani-1xnr/rHCNO-5.2R_32-3.5A_a8-4.params 2 | ani-1xnr/sae_linfit.dat 3 | ani-1xnr/train 4 | 8 5 | -------------------------------------------------------------------------------- /model/ani-1xnr/.DS_Store: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-ml/ani-1xnr/7f6fedde9e8c03288ea3a7ee6f57f044f6e365c5/model/ani-1xnr/.DS_Store -------------------------------------------------------------------------------- /model/ani-1xnr/rHCNO-5.2R_32-3.5A_a8-4.params: -------------------------------------------------------------------------------- 1 | DESC = ANI_NORMAL 2 | TM = 1 3 | CG = 0 4 | RP = 0 5 | AC = 0 6 | Rcr = 5.2000e+00 7 | Rca = 3.5000e+00 8 | EtaR = [6.5700000e+01] 9 | ShfR = [5.0000000e-01,6.4687500e-01,7.9375000e-01,9.4062500e-01,1.0875000e+00,1.2343750e+00,1.3812500e+00,1.5281250e+00,1.6750000e+00,1.8218750e+00,1.9687500e+00,2.1156250e+00,2.2625000e+00,2.4093750e+00,2.5562500e+00,2.7031250e+00,2.8500000e+00,2.9968750e+00,3.1437500e+00,3.2906250e+00,3.4375000e+00,3.5843750e+00,3.7312500e+00,3.8781250e+00,4.0250000e+00,4.1718750e+00,4.3187500e+00,4.4656250e+00,4.6125000e+00,4.7593750e+00,4.9062500e+00,5.0531250e+00] 10 | Zeta = [1.4100000e+01] 11 | ShfZ = [3.9269908e-01,1.1780972e+00,1.9634954e+00,2.7488936e+00] 12 | EtaA = [1.0100000e+01] 13 | ShfA = [5.0000000e-01,8.7500000e-01,1.2500000e+00,1.6250000e+00,2.0000000e+00,2.3750000e+00,2.7500000e+00,3.1250000e+00] 14 | Atyp = [H,C,N,O] 15 | -------------------------------------------------------------------------------- /model/ani-1xnr/sae_linfit.dat: -------------------------------------------------------------------------------- 1 | H,0=-0.5780347855405094 2 | C,1=-5.5875926429399385 3 | N,2=-9.907703516465658 4 | O,3=-15.969328368827133 5 | -------------------------------------------------------------------------------- /model/ani-1xnr/train0/.DS_Store: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-ml/ani-1xnr/7f6fedde9e8c03288ea3a7ee6f57f044f6e365c5/model/ani-1xnr/train0/.DS_Store -------------------------------------------------------------------------------- /model/ani-1xnr/train0/inputtrain.ipt: -------------------------------------------------------------------------------- 1 | sflparamsfile=rHCNO-5.2R_32-3.5A_a8-4.params 2 | ntwkStoreDir=networks/ 3 | atomEnergyFile=sae_linfit.dat 4 | nmax=0 5 | tolr=100 6 | emult=5.0000000e-01 7 | eta=0.001 8 | tcrit=1.0000000e-05 9 | tmax=0 10 | tbtchsz=32 11 | vbtchsz=32 12 | gpuid=0 13 | ntwshr=0 14 | nkde=0 15 | energy=1 16 | force=1 17 | dipole=0 18 | charge=0 19 | acachg=0 20 | fmult=1.0 21 | pbc=1 22 | cmult=1.0000000e+00 23 | runtype=ANNP_CREATE_HDNN_AND_TRAIN 24 | adptlrn=OFF 25 | decrate=9.0000000e-01 26 | moment=ADAM 27 | mu=9.9000000e-01 28 | cdweight=0.1 29 | repuls=0 30 | bboxx=1 31 | bboxy=1 32 | bboxz=1 33 | seed=2629694260 34 | network_setup { 35 | inputsize=448; 36 | atom_net H $ 37 | layer [ 38 | nodes=256; 39 | activation=9; 40 | type=0; 41 | l2norm=1; 42 | l2valu=1.0000000e-05; 43 | ] 44 | layer [ 45 | nodes=192; 46 | activation=9; 47 | type=0; 48 | l2norm=0; 49 | l2valu=1.0000000e-06; 50 | ] 51 | layer [ 52 | nodes=160; 53 | activation=9; 54 | type=0; 55 | l2norm=0; 56 | l2valu=1.0000000e-06; 57 | ] 58 | layer [ 59 | nodes=1; 60 | activation=6; 61 | type=0; 62 | ] 63 | $ 64 | atom_net C $ 65 | layer [ 66 | nodes=224; 67 | activation=9; 68 | type=0; 69 | l2norm=1; 70 | l2valu=1.0000000e-05; 71 | ] 72 | layer [ 73 | nodes=192; 74 | activation=9; 75 | type=0; 76 | l2norm=0; 77 | l2valu=1.0000000e-06; 78 | ] 79 | layer [ 80 | nodes=160; 81 | activation=9; 82 | type=0; 83 | l2norm=0; 84 | l2valu=1.0000000e-06; 85 | ] 86 | layer [ 87 | nodes=1; 88 | activation=6; 89 | type=0; 90 | ] 91 | $ 92 | atom_net N $ 93 | layer [ 94 | nodes=192; 95 | activation=9; 96 | type=0; 97 | l2norm=1; 98 | l2valu=1.0000000e-05; 99 | ] 100 | layer [ 101 | nodes=160; 102 | activation=9; 103 | type=0; 104 | l2norm=0; 105 | l2valu=1.0000000e-06; 106 | ] 107 | layer [ 108 | nodes=128; 109 | activation=9; 110 | type=0; 111 | l2norm=0; 112 | l2valu=1.0000000e-06; 113 | ] 114 | layer [ 115 | nodes=1; 116 | activation=6; 117 | type=0; 118 | ] 119 | $ 120 | atom_net O $ 121 | layer [ 122 | nodes=192; 123 | activation=9; 124 | type=0; 125 | l2norm=1; 126 | l2valu=1.0000000e-05; 127 | ] 128 | layer [ 129 | nodes=160; 130 | activation=9; 131 | type=0; 132 | l2norm=0; 133 | l2valu=1.0000000e-06; 134 | ] 135 | layer [ 136 | nodes=128; 137 | activation=9; 138 | type=0; 139 | l2norm=0; 140 | l2valu=1.0000000e-06; 141 | ] 142 | layer [ 143 | nodes=1; 144 | activation=6; 145 | type=0; 146 | ] 147 | $ 148 | } 149 | -------------------------------------------------------------------------------- /model/ani-1xnr/train0/networks/ANN-C.nnf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-ml/ani-1xnr/7f6fedde9e8c03288ea3a7ee6f57f044f6e365c5/model/ani-1xnr/train0/networks/ANN-C.nnf -------------------------------------------------------------------------------- /model/ani-1xnr/train0/networks/ANN-C.nnf-l1.bparam: 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/model/ani-1xnr/train0/rHCNO-5.2R_32-3.5A_a8-4.params: -------------------------------------------------------------------------------- 1 | DESC = ANI_NORMAL 2 | TM = 1 3 | CG = 0 4 | RP = 0 5 | AC = 0 6 | Rcr = 5.2000e+00 7 | Rca = 3.5000e+00 8 | EtaR = [6.5700000e+01] 9 | ShfR = [5.0000000e-01,6.4687500e-01,7.9375000e-01,9.4062500e-01,1.0875000e+00,1.2343750e+00,1.3812500e+00,1.5281250e+00,1.6750000e+00,1.8218750e+00,1.9687500e+00,2.1156250e+00,2.2625000e+00,2.4093750e+00,2.5562500e+00,2.7031250e+00,2.8500000e+00,2.9968750e+00,3.1437500e+00,3.2906250e+00,3.4375000e+00,3.5843750e+00,3.7312500e+00,3.8781250e+00,4.0250000e+00,4.1718750e+00,4.3187500e+00,4.4656250e+00,4.6125000e+00,4.7593750e+00,4.9062500e+00,5.0531250e+00] 10 | Zeta = [1.4100000e+01] 11 | ShfZ = [3.9269908e-01,1.1780972e+00,1.9634954e+00,2.7488936e+00] 12 | EtaA = [1.0100000e+01] 13 | ShfA = [5.0000000e-01,8.7500000e-01,1.2500000e+00,1.6250000e+00,2.0000000e+00,2.3750000e+00,2.7500000e+00,3.1250000e+00] 14 | Atyp = [H,C,N,O] 15 | -------------------------------------------------------------------------------- /model/ani-1xnr/train0/sae_linfit.dat: -------------------------------------------------------------------------------- 1 | H,0=-0.5780347855405094 2 | C,1=-5.5875926429399385 3 | N,2=-9.907703516465658 4 | O,3=-15.969328368827133 5 | -------------------------------------------------------------------------------- /model/ani-1xnr/train1/inputtrain.ipt: -------------------------------------------------------------------------------- 1 | sflparamsfile=rHCNO-5.2R_32-3.5A_a8-4.params 2 | ntwkStoreDir=networks/ 3 | atomEnergyFile=sae_linfit.dat 4 | nmax=0 5 | tolr=100 6 | emult=5.0000000e-01 7 | eta=0.001 8 | tcrit=1.0000000e-05 9 | tmax=0 10 | tbtchsz=32 11 | vbtchsz=32 12 | gpuid=0 13 | ntwshr=0 14 | nkde=0 15 | energy=1 16 | force=1 17 | dipole=0 18 | charge=0 19 | acachg=0 20 | fmult=1.0 21 | pbc=1 22 | cmult=1.0000000e+00 23 | runtype=ANNP_CREATE_HDNN_AND_TRAIN 24 | adptlrn=OFF 25 | decrate=9.0000000e-01 26 | moment=ADAM 27 | mu=9.9000000e-01 28 | cdweight=0.1 29 | repuls=0 30 | bboxx=1 31 | bboxy=1 32 | bboxz=1 33 | seed=1712125247 34 | network_setup { 35 | inputsize=448; 36 | atom_net H $ 37 | layer [ 38 | nodes=256; 39 | activation=9; 40 | type=0; 41 | l2norm=1; 42 | l2valu=1.0000000e-05; 43 | ] 44 | layer [ 45 | nodes=192; 46 | activation=9; 47 | type=0; 48 | l2norm=0; 49 | l2valu=1.0000000e-06; 50 | ] 51 | layer [ 52 | nodes=160; 53 | activation=9; 54 | type=0; 55 | l2norm=0; 56 | l2valu=1.0000000e-06; 57 | ] 58 | layer [ 59 | nodes=1; 60 | activation=6; 61 | type=0; 62 | ] 63 | $ 64 | atom_net C $ 65 | layer [ 66 | nodes=224; 67 | activation=9; 68 | type=0; 69 | l2norm=1; 70 | l2valu=1.0000000e-05; 71 | ] 72 | layer [ 73 | nodes=192; 74 | activation=9; 75 | type=0; 76 | l2norm=0; 77 | l2valu=1.0000000e-06; 78 | ] 79 | layer [ 80 | nodes=160; 81 | activation=9; 82 | type=0; 83 | l2norm=0; 84 | l2valu=1.0000000e-06; 85 | ] 86 | layer [ 87 | nodes=1; 88 | activation=6; 89 | type=0; 90 | ] 91 | $ 92 | atom_net N $ 93 | layer [ 94 | nodes=192; 95 | activation=9; 96 | type=0; 97 | l2norm=1; 98 | l2valu=1.0000000e-05; 99 | ] 100 | layer [ 101 | nodes=160; 102 | activation=9; 103 | type=0; 104 | l2norm=0; 105 | l2valu=1.0000000e-06; 106 | ] 107 | layer [ 108 | nodes=128; 109 | activation=9; 110 | type=0; 111 | l2norm=0; 112 | l2valu=1.0000000e-06; 113 | ] 114 | layer [ 115 | nodes=1; 116 | activation=6; 117 | type=0; 118 | ] 119 | $ 120 | atom_net O $ 121 | layer [ 122 | nodes=192; 123 | activation=9; 124 | type=0; 125 | l2norm=1; 126 | l2valu=1.0000000e-05; 127 | ] 128 | layer [ 129 | nodes=160; 130 | activation=9; 131 | type=0; 132 | l2norm=0; 133 | l2valu=1.0000000e-06; 134 | ] 135 | layer [ 136 | nodes=128; 137 | activation=9; 138 | type=0; 139 | l2norm=0; 140 | l2valu=1.0000000e-06; 141 | ] 142 | layer [ 143 | nodes=1; 144 | activation=6; 145 | type=0; 146 | ] 147 | $ 148 | } 149 | 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ShfR = [5.0000000e-01,6.4687500e-01,7.9375000e-01,9.4062500e-01,1.0875000e+00,1.2343750e+00,1.3812500e+00,1.5281250e+00,1.6750000e+00,1.8218750e+00,1.9687500e+00,2.1156250e+00,2.2625000e+00,2.4093750e+00,2.5562500e+00,2.7031250e+00,2.8500000e+00,2.9968750e+00,3.1437500e+00,3.2906250e+00,3.4375000e+00,3.5843750e+00,3.7312500e+00,3.8781250e+00,4.0250000e+00,4.1718750e+00,4.3187500e+00,4.4656250e+00,4.6125000e+00,4.7593750e+00,4.9062500e+00,5.0531250e+00] 10 | Zeta = [1.4100000e+01] 11 | ShfZ = [3.9269908e-01,1.1780972e+00,1.9634954e+00,2.7488936e+00] 12 | EtaA = [1.0100000e+01] 13 | ShfA = [5.0000000e-01,8.7500000e-01,1.2500000e+00,1.6250000e+00,2.0000000e+00,2.3750000e+00,2.7500000e+00,3.1250000e+00] 14 | Atyp = [H,C,N,O] 15 | -------------------------------------------------------------------------------- /model/ani-1xnr/train1/sae_linfit.dat: -------------------------------------------------------------------------------- 1 | H,0=-0.5780347855405094 2 | C,1=-5.5875926429399385 3 | N,2=-9.907703516465658 4 | O,3=-15.969328368827133 5 | -------------------------------------------------------------------------------- /model/ani-1xnr/train2/inputtrain.ipt: -------------------------------------------------------------------------------- 1 | sflparamsfile=rHCNO-5.2R_32-3.5A_a8-4.params 2 | ntwkStoreDir=networks/ 3 | atomEnergyFile=sae_linfit.dat 4 | nmax=0 5 | tolr=100 6 | emult=5.0000000e-01 7 | eta=0.001 8 | tcrit=1.0000000e-05 9 | tmax=0 10 | tbtchsz=32 11 | vbtchsz=32 12 | gpuid=0 13 | ntwshr=0 14 | nkde=0 15 | energy=1 16 | force=1 17 | dipole=0 18 | charge=0 19 | acachg=0 20 | fmult=1.0 21 | pbc=1 22 | cmult=1.0000000e+00 23 | runtype=ANNP_CREATE_HDNN_AND_TRAIN 24 | adptlrn=OFF 25 | decrate=9.0000000e-01 26 | moment=ADAM 27 | mu=9.9000000e-01 28 | cdweight=0.1 29 | repuls=0 30 | bboxx=1 31 | bboxy=1 32 | bboxz=1 33 | seed=3208267741 34 | network_setup { 35 | inputsize=448; 36 | atom_net H $ 37 | layer [ 38 | nodes=256; 39 | activation=9; 40 | type=0; 41 | l2norm=1; 42 | l2valu=1.0000000e-05; 43 | ] 44 | layer [ 45 | nodes=192; 46 | activation=9; 47 | type=0; 48 | l2norm=0; 49 | l2valu=1.0000000e-06; 50 | ] 51 | layer [ 52 | nodes=160; 53 | activation=9; 54 | type=0; 55 | l2norm=0; 56 | l2valu=1.0000000e-06; 57 | ] 58 | layer [ 59 | nodes=1; 60 | activation=6; 61 | type=0; 62 | ] 63 | $ 64 | atom_net C $ 65 | layer [ 66 | nodes=224; 67 | activation=9; 68 | type=0; 69 | l2norm=1; 70 | l2valu=1.0000000e-05; 71 | ] 72 | layer [ 73 | nodes=192; 74 | activation=9; 75 | type=0; 76 | l2norm=0; 77 | l2valu=1.0000000e-06; 78 | ] 79 | layer [ 80 | nodes=160; 81 | activation=9; 82 | type=0; 83 | l2norm=0; 84 | l2valu=1.0000000e-06; 85 | ] 86 | layer [ 87 | nodes=1; 88 | activation=6; 89 | type=0; 90 | ] 91 | $ 92 | atom_net N $ 93 | layer [ 94 | nodes=192; 95 | activation=9; 96 | type=0; 97 | l2norm=1; 98 | l2valu=1.0000000e-05; 99 | ] 100 | layer [ 101 | nodes=160; 102 | activation=9; 103 | type=0; 104 | l2norm=0; 105 | l2valu=1.0000000e-06; 106 | ] 107 | layer [ 108 | nodes=128; 109 | activation=9; 110 | type=0; 111 | l2norm=0; 112 | l2valu=1.0000000e-06; 113 | ] 114 | layer [ 115 | nodes=1; 116 | activation=6; 117 | type=0; 118 | ] 119 | $ 120 | atom_net O $ 121 | layer [ 122 | nodes=192; 123 | activation=9; 124 | type=0; 125 | l2norm=1; 126 | l2valu=1.0000000e-05; 127 | ] 128 | layer [ 129 | nodes=160; 130 | activation=9; 131 | type=0; 132 | l2norm=0; 133 | l2valu=1.0000000e-06; 134 | ] 135 | layer [ 136 | nodes=128; 137 | activation=9; 138 | type=0; 139 | l2norm=0; 140 | l2valu=1.0000000e-06; 141 | ] 142 | layer [ 143 | nodes=1; 144 | activation=6; 145 | type=0; 146 | ] 147 | $ 148 | } 149 | -------------------------------------------------------------------------------- /model/ani-1xnr/train2/networks/ANN-C.nnf: -------------------------------------------------------------------------------- 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[5.0000000e-01,6.4687500e-01,7.9375000e-01,9.4062500e-01,1.0875000e+00,1.2343750e+00,1.3812500e+00,1.5281250e+00,1.6750000e+00,1.8218750e+00,1.9687500e+00,2.1156250e+00,2.2625000e+00,2.4093750e+00,2.5562500e+00,2.7031250e+00,2.8500000e+00,2.9968750e+00,3.1437500e+00,3.2906250e+00,3.4375000e+00,3.5843750e+00,3.7312500e+00,3.8781250e+00,4.0250000e+00,4.1718750e+00,4.3187500e+00,4.4656250e+00,4.6125000e+00,4.7593750e+00,4.9062500e+00,5.0531250e+00] 10 | Zeta = [1.4100000e+01] 11 | ShfZ = [3.9269908e-01,1.1780972e+00,1.9634954e+00,2.7488936e+00] 12 | EtaA = [1.0100000e+01] 13 | ShfA = [5.0000000e-01,8.7500000e-01,1.2500000e+00,1.6250000e+00,2.0000000e+00,2.3750000e+00,2.7500000e+00,3.1250000e+00] 14 | Atyp = [H,C,N,O] 15 | -------------------------------------------------------------------------------- /model/ani-1xnr/train2/sae_linfit.dat: -------------------------------------------------------------------------------- 1 | H,0=-0.5780347855405094 2 | C,1=-5.5875926429399385 3 | N,2=-9.907703516465658 4 | O,3=-15.969328368827133 5 | -------------------------------------------------------------------------------- /model/ani-1xnr/train2/tolerance.dat: -------------------------------------------------------------------------------- 1 | 1 100 2 | 2 99 3 | 3 100 4 | 4 100 5 | 5 100 6 | 6 99 7 | 7 100 8 | 8 99 9 | 9 100 10 | 10 99 11 | 11 98 12 | 12 97 13 | 13 95 14 | 14 95 15 | 15 93 16 | 16 93 17 | 17 91 18 | 18 90 19 | 19 100 20 | 20 99 21 | 21 98 22 | 22 97 23 | 23 95 24 | 24 100 25 | 25 99 26 | 26 98 27 | 27 97 28 | 28 100 29 | 29 99 30 | 30 98 31 | 31 97 32 | 32 95 33 | 33 95 34 | 34 93 35 | 35 93 36 | 36 91 37 | 37 90 38 | 38 90 39 | 39 100 40 | 40 99 41 | 41 98 42 | 42 97 43 | 43 100 44 | 44 99 45 | 45 98 46 | 46 97 47 | 47 95 48 | 48 95 49 | 49 93 50 | 50 93 51 | 51 91 52 | 52 90 53 | 53 90 54 | 54 89 55 | 55 88 56 | 56 86 57 | 57 85 58 | 58 85 59 | 59 83 60 | 60 82 61 | 61 82 62 | 62 80 63 | 63 80 64 | 64 79 65 | 65 77 66 | 66 77 67 | 67 75 68 | 68 75 69 | 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1000 33 1001 | 1001 32 1002 | 1002 32 1003 | 1003 31 1004 | 1004 30 1005 | 1005 28 1006 | 1006 27 1007 | 1007 26 1008 | 1008 25 1009 | 1009 25 1010 | 1010 24 1011 | 1011 23 1012 | 1012 21 1013 | 1013 20 1014 | 1014 19 1015 | 1015 19 1016 | 1016 18 1017 | 1017 17 1018 | 1018 15 1019 | 1019 14 1020 | 1020 13 1021 | 1021 13 1022 | 1022 12 1023 | 1023 11 1024 | 1024 9 1025 | 1025 8 1026 | 1026 7 1027 | 1027 7 1028 | 1028 6 1029 | 1029 5 1030 | 1030 3 1031 | 1031 2 1032 | 1032 1 1033 | 1033 0 1034 | -------------------------------------------------------------------------------- /model/ani-1xnr/train3/inputtrain.ipt: -------------------------------------------------------------------------------- 1 | sflparamsfile=rHCNO-5.2R_32-3.5A_a8-4.params 2 | ntwkStoreDir=networks/ 3 | atomEnergyFile=sae_linfit.dat 4 | nmax=0 5 | tolr=100 6 | emult=5.0000000e-01 7 | eta=0.001 8 | tcrit=1.0000000e-05 9 | tmax=0 10 | tbtchsz=32 11 | vbtchsz=32 12 | gpuid=0 13 | ntwshr=0 14 | nkde=0 15 | energy=1 16 | force=1 17 | dipole=0 18 | charge=0 19 | acachg=0 20 | fmult=1.0 21 | pbc=1 22 | cmult=1.0000000e+00 23 | runtype=ANNP_CREATE_HDNN_AND_TRAIN 24 | adptlrn=OFF 25 | decrate=9.0000000e-01 26 | moment=ADAM 27 | mu=9.9000000e-01 28 | cdweight=0.1 29 | repuls=0 30 | bboxx=1 31 | bboxy=1 32 | bboxz=1 33 | seed=64466748 34 | network_setup { 35 | inputsize=448; 36 | atom_net H $ 37 | layer [ 38 | nodes=256; 39 | activation=9; 40 | type=0; 41 | l2norm=1; 42 | l2valu=1.0000000e-05; 43 | ] 44 | layer [ 45 | nodes=192; 46 | activation=9; 47 | type=0; 48 | l2norm=0; 49 | l2valu=1.0000000e-06; 50 | ] 51 | layer [ 52 | nodes=160; 53 | activation=9; 54 | type=0; 55 | l2norm=0; 56 | l2valu=1.0000000e-06; 57 | ] 58 | layer [ 59 | nodes=1; 60 | activation=6; 61 | type=0; 62 | ] 63 | $ 64 | atom_net C $ 65 | layer [ 66 | nodes=224; 67 | activation=9; 68 | type=0; 69 | l2norm=1; 70 | l2valu=1.0000000e-05; 71 | ] 72 | layer [ 73 | nodes=192; 74 | activation=9; 75 | type=0; 76 | l2norm=0; 77 | l2valu=1.0000000e-06; 78 | ] 79 | layer [ 80 | nodes=160; 81 | activation=9; 82 | type=0; 83 | l2norm=0; 84 | l2valu=1.0000000e-06; 85 | ] 86 | layer [ 87 | nodes=1; 88 | activation=6; 89 | type=0; 90 | ] 91 | $ 92 | atom_net N $ 93 | layer [ 94 | nodes=192; 95 | activation=9; 96 | type=0; 97 | l2norm=1; 98 | l2valu=1.0000000e-05; 99 | ] 100 | layer [ 101 | nodes=160; 102 | activation=9; 103 | type=0; 104 | l2norm=0; 105 | l2valu=1.0000000e-06; 106 | ] 107 | layer [ 108 | nodes=128; 109 | activation=9; 110 | type=0; 111 | l2norm=0; 112 | l2valu=1.0000000e-06; 113 | ] 114 | layer [ 115 | nodes=1; 116 | activation=6; 117 | type=0; 118 | ] 119 | $ 120 | atom_net O $ 121 | layer [ 122 | nodes=192; 123 | activation=9; 124 | type=0; 125 | l2norm=1; 126 | l2valu=1.0000000e-05; 127 | ] 128 | layer [ 129 | nodes=160; 130 | activation=9; 131 | type=0; 132 | l2norm=0; 133 | l2valu=1.0000000e-06; 134 | ] 135 | layer [ 136 | nodes=128; 137 | activation=9; 138 | type=0; 139 | l2norm=0; 140 | l2valu=1.0000000e-06; 141 | ] 142 | layer [ 143 | nodes=1; 144 | activation=6; 145 | type=0; 146 | ] 147 | $ 148 | } 149 | -------------------------------------------------------------------------------- /model/ani-1xnr/train3/networks/ANN-C.nnf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-ml/ani-1xnr/7f6fedde9e8c03288ea3a7ee6f57f044f6e365c5/model/ani-1xnr/train3/networks/ANN-C.nnf -------------------------------------------------------------------------------- /model/ani-1xnr/train3/networks/ANN-C.nnf-l1.bparam: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-ml/ani-1xnr/7f6fedde9e8c03288ea3a7ee6f57f044f6e365c5/model/ani-1xnr/train3/networks/ANN-C.nnf-l1.bparam -------------------------------------------------------------------------------- /model/ani-1xnr/train3/networks/ANN-C.nnf-l1.wparam: 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ShfR = [5.0000000e-01,6.4687500e-01,7.9375000e-01,9.4062500e-01,1.0875000e+00,1.2343750e+00,1.3812500e+00,1.5281250e+00,1.6750000e+00,1.8218750e+00,1.9687500e+00,2.1156250e+00,2.2625000e+00,2.4093750e+00,2.5562500e+00,2.7031250e+00,2.8500000e+00,2.9968750e+00,3.1437500e+00,3.2906250e+00,3.4375000e+00,3.5843750e+00,3.7312500e+00,3.8781250e+00,4.0250000e+00,4.1718750e+00,4.3187500e+00,4.4656250e+00,4.6125000e+00,4.7593750e+00,4.9062500e+00,5.0531250e+00] 10 | Zeta = [1.4100000e+01] 11 | ShfZ = [3.9269908e-01,1.1780972e+00,1.9634954e+00,2.7488936e+00] 12 | EtaA = [1.0100000e+01] 13 | ShfA = [5.0000000e-01,8.7500000e-01,1.2500000e+00,1.6250000e+00,2.0000000e+00,2.3750000e+00,2.7500000e+00,3.1250000e+00] 14 | Atyp = [H,C,N,O] 15 | -------------------------------------------------------------------------------- /model/ani-1xnr/train3/sae_linfit.dat: -------------------------------------------------------------------------------- 1 | H,0=-0.5780347855405094 2 | C,1=-5.5875926429399385 3 | 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1133 1 1134 | 1134 0 1135 | -------------------------------------------------------------------------------- /model/ani-1xnr/train4/inputtrain.ipt: -------------------------------------------------------------------------------- 1 | sflparamsfile=rHCNO-5.2R_32-3.5A_a8-4.params 2 | ntwkStoreDir=networks/ 3 | atomEnergyFile=sae_linfit.dat 4 | nmax=0 5 | tolr=100 6 | emult=5.0000000e-01 7 | eta=0.001 8 | tcrit=1.0000000e-05 9 | tmax=0 10 | tbtchsz=32 11 | vbtchsz=32 12 | gpuid=0 13 | ntwshr=0 14 | nkde=0 15 | energy=1 16 | force=1 17 | dipole=0 18 | charge=0 19 | acachg=0 20 | fmult=1.0 21 | pbc=1 22 | cmult=1.0000000e+00 23 | runtype=ANNP_CREATE_HDNN_AND_TRAIN 24 | adptlrn=OFF 25 | decrate=9.0000000e-01 26 | moment=ADAM 27 | mu=9.9000000e-01 28 | cdweight=0.1 29 | repuls=0 30 | bboxx=1 31 | bboxy=1 32 | bboxz=1 33 | seed=2696317610 34 | network_setup { 35 | inputsize=448; 36 | atom_net H $ 37 | layer [ 38 | nodes=256; 39 | activation=9; 40 | type=0; 41 | l2norm=1; 42 | l2valu=1.0000000e-05; 43 | ] 44 | layer [ 45 | nodes=192; 46 | activation=9; 47 | type=0; 48 | l2norm=0; 49 | l2valu=1.0000000e-06; 50 | ] 51 | layer [ 52 | nodes=160; 53 | activation=9; 54 | type=0; 55 | l2norm=0; 56 | l2valu=1.0000000e-06; 57 | ] 58 | layer [ 59 | nodes=1; 60 | activation=6; 61 | type=0; 62 | ] 63 | $ 64 | atom_net C $ 65 | layer [ 66 | nodes=224; 67 | activation=9; 68 | type=0; 69 | l2norm=1; 70 | l2valu=1.0000000e-05; 71 | ] 72 | layer [ 73 | nodes=192; 74 | activation=9; 75 | type=0; 76 | l2norm=0; 77 | l2valu=1.0000000e-06; 78 | ] 79 | layer [ 80 | nodes=160; 81 | activation=9; 82 | type=0; 83 | l2norm=0; 84 | l2valu=1.0000000e-06; 85 | ] 86 | layer [ 87 | nodes=1; 88 | activation=6; 89 | type=0; 90 | ] 91 | $ 92 | atom_net N $ 93 | layer [ 94 | nodes=192; 95 | activation=9; 96 | type=0; 97 | l2norm=1; 98 | l2valu=1.0000000e-05; 99 | ] 100 | layer [ 101 | nodes=160; 102 | activation=9; 103 | type=0; 104 | l2norm=0; 105 | l2valu=1.0000000e-06; 106 | ] 107 | layer [ 108 | nodes=128; 109 | activation=9; 110 | type=0; 111 | l2norm=0; 112 | l2valu=1.0000000e-06; 113 | ] 114 | layer [ 115 | nodes=1; 116 | activation=6; 117 | type=0; 118 | ] 119 | $ 120 | atom_net O $ 121 | layer [ 122 | nodes=192; 123 | activation=9; 124 | type=0; 125 | l2norm=1; 126 | l2valu=1.0000000e-05; 127 | ] 128 | layer [ 129 | nodes=160; 130 | activation=9; 131 | type=0; 132 | l2norm=0; 133 | l2valu=1.0000000e-06; 134 | ] 135 | layer [ 136 | nodes=128; 137 | activation=9; 138 | type=0; 139 | l2norm=0; 140 | l2valu=1.0000000e-06; 141 | ] 142 | layer [ 143 | nodes=1; 144 | activation=6; 145 | type=0; 146 | ] 147 | $ 148 | } 149 | -------------------------------------------------------------------------------- /model/ani-1xnr/train4/networks/ANN-C.nnf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-ml/ani-1xnr/7f6fedde9e8c03288ea3a7ee6f57f044f6e365c5/model/ani-1xnr/train4/networks/ANN-C.nnf 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[5.0000000e-01,6.4687500e-01,7.9375000e-01,9.4062500e-01,1.0875000e+00,1.2343750e+00,1.3812500e+00,1.5281250e+00,1.6750000e+00,1.8218750e+00,1.9687500e+00,2.1156250e+00,2.2625000e+00,2.4093750e+00,2.5562500e+00,2.7031250e+00,2.8500000e+00,2.9968750e+00,3.1437500e+00,3.2906250e+00,3.4375000e+00,3.5843750e+00,3.7312500e+00,3.8781250e+00,4.0250000e+00,4.1718750e+00,4.3187500e+00,4.4656250e+00,4.6125000e+00,4.7593750e+00,4.9062500e+00,5.0531250e+00] 10 | Zeta = [1.4100000e+01] 11 | ShfZ = [3.9269908e-01,1.1780972e+00,1.9634954e+00,2.7488936e+00] 12 | EtaA = [1.0100000e+01] 13 | ShfA = [5.0000000e-01,8.7500000e-01,1.2500000e+00,1.6250000e+00,2.0000000e+00,2.3750000e+00,2.7500000e+00,3.1250000e+00] 14 | Atyp = [H,C,N,O] 15 | -------------------------------------------------------------------------------- /model/ani-1xnr/train4/sae_linfit.dat: -------------------------------------------------------------------------------- 1 | H,0=-0.5780347855405094 2 | C,1=-5.5875926429399385 3 | N,2=-9.907703516465658 4 | O,3=-15.969328368827133 5 | -------------------------------------------------------------------------------- /model/ani-1xnr/train4/tolerance.dat: -------------------------------------------------------------------------------- 1 | 1 100 2 | 2 99 3 | 3 100 4 | 4 100 5 | 5 99 6 | 6 98 7 | 7 97 8 | 8 95 9 | 9 95 10 | 10 100 11 | 11 99 12 | 12 98 13 | 13 97 14 | 14 95 15 | 15 95 16 | 16 100 17 | 17 99 18 | 18 98 19 | 19 100 20 | 20 99 21 | 21 98 22 | 22 97 23 | 23 95 24 | 24 95 25 | 25 93 26 | 26 93 27 | 27 91 28 | 28 90 29 | 29 90 30 | 30 100 31 | 31 99 32 | 32 98 33 | 33 97 34 | 34 95 35 | 35 100 36 | 36 99 37 | 37 98 38 | 38 97 39 | 39 95 40 | 40 95 41 | 41 93 42 | 42 93 43 | 43 91 44 | 44 90 45 | 45 90 46 | 46 89 47 | 47 88 48 | 48 86 49 | 49 85 50 | 50 85 51 | 51 83 52 | 52 82 53 | 53 82 54 | 54 80 55 | 55 80 56 | 56 79 57 | 57 77 58 | 58 77 59 | 59 75 60 | 60 75 61 | 61 73 62 | 62 72 63 | 63 72 64 | 64 70 65 | 65 69 66 | 66 69 67 | 67 67 68 | 68 66 69 | 69 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-------------------------------------------------------------------------------- 1 | sflparamsfile=rHCNO-5.2R_32-3.5A_a8-4.params 2 | ntwkStoreDir=networks/ 3 | atomEnergyFile=sae_linfit.dat 4 | nmax=0 5 | tolr=100 6 | emult=5.0000000e-01 7 | eta=0.001 8 | tcrit=1.0000000e-05 9 | tmax=0 10 | tbtchsz=32 11 | vbtchsz=32 12 | gpuid=0 13 | ntwshr=0 14 | nkde=0 15 | energy=1 16 | force=1 17 | dipole=0 18 | charge=0 19 | acachg=0 20 | fmult=1.0 21 | pbc=1 22 | cmult=1.0000000e+00 23 | runtype=ANNP_CREATE_HDNN_AND_TRAIN 24 | adptlrn=OFF 25 | decrate=9.0000000e-01 26 | moment=ADAM 27 | mu=9.9000000e-01 28 | cdweight=0.1 29 | repuls=0 30 | bboxx=1 31 | bboxy=1 32 | bboxz=1 33 | seed=1144713535 34 | network_setup { 35 | inputsize=448; 36 | atom_net H $ 37 | layer [ 38 | nodes=256; 39 | activation=9; 40 | type=0; 41 | l2norm=1; 42 | l2valu=1.0000000e-05; 43 | ] 44 | layer [ 45 | nodes=192; 46 | activation=9; 47 | type=0; 48 | l2norm=0; 49 | l2valu=1.0000000e-06; 50 | ] 51 | layer [ 52 | nodes=160; 53 | activation=9; 54 | type=0; 55 | l2norm=0; 56 | l2valu=1.0000000e-06; 57 | ] 58 | layer [ 59 | nodes=1; 60 | activation=6; 61 | type=0; 62 | ] 63 | $ 64 | atom_net C $ 65 | layer [ 66 | nodes=224; 67 | activation=9; 68 | type=0; 69 | l2norm=1; 70 | l2valu=1.0000000e-05; 71 | ] 72 | layer [ 73 | nodes=192; 74 | activation=9; 75 | type=0; 76 | l2norm=0; 77 | l2valu=1.0000000e-06; 78 | ] 79 | layer [ 80 | nodes=160; 81 | activation=9; 82 | type=0; 83 | l2norm=0; 84 | l2valu=1.0000000e-06; 85 | ] 86 | layer [ 87 | nodes=1; 88 | activation=6; 89 | type=0; 90 | ] 91 | $ 92 | atom_net N $ 93 | layer [ 94 | nodes=192; 95 | activation=9; 96 | type=0; 97 | l2norm=1; 98 | l2valu=1.0000000e-05; 99 | ] 100 | layer [ 101 | nodes=160; 102 | activation=9; 103 | type=0; 104 | l2norm=0; 105 | l2valu=1.0000000e-06; 106 | ] 107 | layer [ 108 | nodes=128; 109 | activation=9; 110 | type=0; 111 | l2norm=0; 112 | l2valu=1.0000000e-06; 113 | ] 114 | layer [ 115 | nodes=1; 116 | activation=6; 117 | type=0; 118 | ] 119 | $ 120 | atom_net O $ 121 | layer [ 122 | nodes=192; 123 | activation=9; 124 | type=0; 125 | l2norm=1; 126 | l2valu=1.0000000e-05; 127 | ] 128 | layer [ 129 | nodes=160; 130 | activation=9; 131 | type=0; 132 | l2norm=0; 133 | l2valu=1.0000000e-06; 134 | ] 135 | layer [ 136 | nodes=128; 137 | activation=9; 138 | type=0; 139 | l2norm=0; 140 | l2valu=1.0000000e-06; 141 | ] 142 | layer [ 143 | nodes=1; 144 | activation=6; 145 | type=0; 146 | ] 147 | $ 148 | } 149 | -------------------------------------------------------------------------------- /model/ani-1xnr/train5/networks/ANN-C.nnf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-ml/ani-1xnr/7f6fedde9e8c03288ea3a7ee6f57f044f6e365c5/model/ani-1xnr/train5/networks/ANN-C.nnf -------------------------------------------------------------------------------- /model/ani-1xnr/train5/networks/ANN-C.nnf-l1.bparam: 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https://raw.githubusercontent.com/atomistic-ml/ani-1xnr/7f6fedde9e8c03288ea3a7ee6f57f044f6e365c5/model/ani-1xnr/train5/networks/ANN-O.nnf-l4.wparam -------------------------------------------------------------------------------- /model/ani-1xnr/train5/rHCNO-5.2R_32-3.5A_a8-4.params: -------------------------------------------------------------------------------- 1 | DESC = ANI_NORMAL 2 | TM = 1 3 | CG = 0 4 | RP = 0 5 | AC = 0 6 | Rcr = 5.2000e+00 7 | Rca = 3.5000e+00 8 | EtaR = [6.5700000e+01] 9 | ShfR = [5.0000000e-01,6.4687500e-01,7.9375000e-01,9.4062500e-01,1.0875000e+00,1.2343750e+00,1.3812500e+00,1.5281250e+00,1.6750000e+00,1.8218750e+00,1.9687500e+00,2.1156250e+00,2.2625000e+00,2.4093750e+00,2.5562500e+00,2.7031250e+00,2.8500000e+00,2.9968750e+00,3.1437500e+00,3.2906250e+00,3.4375000e+00,3.5843750e+00,3.7312500e+00,3.8781250e+00,4.0250000e+00,4.1718750e+00,4.3187500e+00,4.4656250e+00,4.6125000e+00,4.7593750e+00,4.9062500e+00,5.0531250e+00] 10 | Zeta = [1.4100000e+01] 11 | ShfZ = [3.9269908e-01,1.1780972e+00,1.9634954e+00,2.7488936e+00] 12 | EtaA = [1.0100000e+01] 13 | ShfA = [5.0000000e-01,8.7500000e-01,1.2500000e+00,1.6250000e+00,2.0000000e+00,2.3750000e+00,2.7500000e+00,3.1250000e+00] 14 | Atyp = [H,C,N,O] 15 | -------------------------------------------------------------------------------- /model/ani-1xnr/train5/sae_linfit.dat: -------------------------------------------------------------------------------- 1 | H,0=-0.5780347855405094 2 | C,1=-5.5875926429399385 3 | N,2=-9.907703516465658 4 | O,3=-15.969328368827133 5 | -------------------------------------------------------------------------------- /model/ani-1xnr/train5/tolerance.dat: -------------------------------------------------------------------------------- 1 | 1 100 2 | 2 99 3 | 3 100 4 | 4 100 5 | 5 99 6 | 6 100 7 | 7 100 8 | 8 99 9 | 9 98 10 | 10 97 11 | 11 95 12 | 12 95 13 | 13 93 14 | 14 93 15 | 15 91 16 | 16 90 17 | 17 90 18 | 18 100 19 | 19 99 20 | 20 98 21 | 21 97 22 | 22 95 23 | 23 95 24 | 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-------------------------------------------------------------------------------- /model/ani-1xnr/train6/inputtrain.ipt: -------------------------------------------------------------------------------- 1 | sflparamsfile=rHCNO-5.2R_32-3.5A_a8-4.params 2 | ntwkStoreDir=networks/ 3 | atomEnergyFile=sae_linfit.dat 4 | nmax=0 5 | tolr=100 6 | emult=5.0000000e-01 7 | eta=0.001 8 | tcrit=1.0000000e-05 9 | tmax=0 10 | tbtchsz=32 11 | vbtchsz=32 12 | gpuid=0 13 | ntwshr=0 14 | nkde=0 15 | energy=1 16 | force=1 17 | dipole=0 18 | charge=0 19 | acachg=0 20 | fmult=1.0 21 | pbc=1 22 | cmult=1.0000000e+00 23 | runtype=ANNP_CREATE_HDNN_AND_TRAIN 24 | adptlrn=OFF 25 | decrate=9.0000000e-01 26 | moment=ADAM 27 | mu=9.9000000e-01 28 | cdweight=0.1 29 | repuls=0 30 | bboxx=1 31 | bboxy=1 32 | bboxz=1 33 | seed=173051469 34 | network_setup { 35 | inputsize=448; 36 | atom_net H $ 37 | layer [ 38 | nodes=256; 39 | activation=9; 40 | type=0; 41 | l2norm=1; 42 | l2valu=1.0000000e-05; 43 | ] 44 | layer [ 45 | nodes=192; 46 | activation=9; 47 | type=0; 48 | l2norm=0; 49 | l2valu=1.0000000e-06; 50 | ] 51 | layer [ 52 | nodes=160; 53 | activation=9; 54 | type=0; 55 | l2norm=0; 56 | l2valu=1.0000000e-06; 57 | ] 58 | layer [ 59 | nodes=1; 60 | activation=6; 61 | type=0; 62 | ] 63 | $ 64 | atom_net C $ 65 | layer [ 66 | nodes=224; 67 | activation=9; 68 | type=0; 69 | l2norm=1; 70 | l2valu=1.0000000e-05; 71 | ] 72 | layer [ 73 | nodes=192; 74 | activation=9; 75 | type=0; 76 | l2norm=0; 77 | l2valu=1.0000000e-06; 78 | ] 79 | layer [ 80 | nodes=160; 81 | activation=9; 82 | type=0; 83 | l2norm=0; 84 | l2valu=1.0000000e-06; 85 | ] 86 | layer [ 87 | nodes=1; 88 | activation=6; 89 | type=0; 90 | ] 91 | $ 92 | atom_net N $ 93 | layer [ 94 | nodes=192; 95 | activation=9; 96 | type=0; 97 | l2norm=1; 98 | l2valu=1.0000000e-05; 99 | ] 100 | layer [ 101 | nodes=160; 102 | activation=9; 103 | type=0; 104 | l2norm=0; 105 | l2valu=1.0000000e-06; 106 | ] 107 | layer [ 108 | nodes=128; 109 | activation=9; 110 | type=0; 111 | l2norm=0; 112 | l2valu=1.0000000e-06; 113 | ] 114 | layer [ 115 | nodes=1; 116 | activation=6; 117 | type=0; 118 | ] 119 | $ 120 | atom_net O $ 121 | layer [ 122 | nodes=192; 123 | activation=9; 124 | type=0; 125 | l2norm=1; 126 | l2valu=1.0000000e-05; 127 | ] 128 | layer [ 129 | nodes=160; 130 | activation=9; 131 | type=0; 132 | l2norm=0; 133 | l2valu=1.0000000e-06; 134 | ] 135 | layer [ 136 | nodes=128; 137 | activation=9; 138 | type=0; 139 | l2norm=0; 140 | l2valu=1.0000000e-06; 141 | ] 142 | layer [ 143 | nodes=1; 144 | activation=6; 145 | type=0; 146 | ] 147 | $ 148 | } 149 | -------------------------------------------------------------------------------- /model/ani-1xnr/train6/networks/ANN-C.nnf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-ml/ani-1xnr/7f6fedde9e8c03288ea3a7ee6f57f044f6e365c5/model/ani-1xnr/train6/networks/ANN-C.nnf 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[5.0000000e-01,6.4687500e-01,7.9375000e-01,9.4062500e-01,1.0875000e+00,1.2343750e+00,1.3812500e+00,1.5281250e+00,1.6750000e+00,1.8218750e+00,1.9687500e+00,2.1156250e+00,2.2625000e+00,2.4093750e+00,2.5562500e+00,2.7031250e+00,2.8500000e+00,2.9968750e+00,3.1437500e+00,3.2906250e+00,3.4375000e+00,3.5843750e+00,3.7312500e+00,3.8781250e+00,4.0250000e+00,4.1718750e+00,4.3187500e+00,4.4656250e+00,4.6125000e+00,4.7593750e+00,4.9062500e+00,5.0531250e+00] 10 | Zeta = [1.4100000e+01] 11 | ShfZ = [3.9269908e-01,1.1780972e+00,1.9634954e+00,2.7488936e+00] 12 | EtaA = [1.0100000e+01] 13 | ShfA = [5.0000000e-01,8.7500000e-01,1.2500000e+00,1.6250000e+00,2.0000000e+00,2.3750000e+00,2.7500000e+00,3.1250000e+00] 14 | Atyp = [H,C,N,O] 15 | -------------------------------------------------------------------------------- /model/ani-1xnr/train6/sae_linfit.dat: -------------------------------------------------------------------------------- 1 | H,0=-0.5780347855405094 2 | C,1=-5.5875926429399385 3 | N,2=-9.907703516465658 4 | O,3=-15.969328368827133 5 | -------------------------------------------------------------------------------- /model/ani-1xnr/train6/tolerance.dat: -------------------------------------------------------------------------------- 1 | 1 100 2 | 2 99 3 | 3 100 4 | 4 100 5 | 5 99 6 | 6 100 7 | 7 99 8 | 8 100 9 | 9 99 10 | 10 98 11 | 11 97 12 | 12 95 13 | 13 95 14 | 14 93 15 | 15 93 16 | 16 91 17 | 17 90 18 | 18 90 19 | 19 89 20 | 20 88 21 | 21 100 22 | 22 99 23 | 23 98 24 | 24 97 25 | 25 100 26 | 26 99 27 | 27 100 28 | 28 99 29 | 29 98 30 | 30 100 31 | 31 99 32 | 32 98 33 | 33 97 34 | 34 95 35 | 35 95 36 | 36 93 37 | 37 100 38 | 38 99 39 | 39 98 40 | 40 100 41 | 41 99 42 | 42 98 43 | 43 97 44 | 44 95 45 | 45 95 46 | 46 100 47 | 47 99 48 | 48 98 49 | 49 97 50 | 50 95 51 | 51 95 52 | 52 93 53 | 53 100 54 | 54 99 55 | 55 98 56 | 56 97 57 | 57 95 58 | 58 95 59 | 59 93 60 | 60 93 61 | 61 91 62 | 62 90 63 | 63 90 64 | 64 89 65 | 65 88 66 | 66 86 67 | 67 85 68 | 68 85 69 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1000 | 1000 44 1001 | 1001 44 1002 | 1002 43 1003 | 1003 42 1004 | 1004 40 1005 | 1005 39 1006 | 1006 38 1007 | 1007 38 1008 | 1008 37 1009 | 1009 36 1010 | 1010 34 1011 | 1011 33 1012 | 1012 32 1013 | 1013 32 1014 | 1014 31 1015 | 1015 30 1016 | 1016 28 1017 | 1017 27 1018 | 1018 26 1019 | 1019 25 1020 | 1020 25 1021 | 1021 24 1022 | 1022 23 1023 | 1023 21 1024 | 1024 20 1025 | 1025 19 1026 | 1026 19 1027 | 1027 18 1028 | 1028 17 1029 | 1029 15 1030 | 1030 14 1031 | 1031 13 1032 | 1032 13 1033 | 1033 12 1034 | 1034 11 1035 | 1035 9 1036 | 1036 8 1037 | 1037 7 1038 | 1038 7 1039 | 1039 6 1040 | 1040 5 1041 | 1041 3 1042 | 1042 2 1043 | 1043 1 1044 | 1044 0 1045 | -------------------------------------------------------------------------------- /model/ani-1xnr/train7/inputtrain.ipt: -------------------------------------------------------------------------------- 1 | sflparamsfile=rHCNO-5.2R_32-3.5A_a8-4.params 2 | ntwkStoreDir=networks/ 3 | atomEnergyFile=sae_linfit.dat 4 | nmax=0 5 | tolr=100 6 | emult=5.0000000e-01 7 | eta=0.001 8 | tcrit=1.0000000e-05 9 | tmax=0 10 | tbtchsz=32 11 | vbtchsz=32 12 | gpuid=0 13 | ntwshr=0 14 | nkde=0 15 | energy=1 16 | force=1 17 | dipole=0 18 | charge=0 19 | acachg=0 20 | fmult=1.0 21 | pbc=1 22 | cmult=1.0000000e+00 23 | runtype=ANNP_CREATE_HDNN_AND_TRAIN 24 | adptlrn=OFF 25 | decrate=9.0000000e-01 26 | moment=ADAM 27 | mu=9.9000000e-01 28 | cdweight=0.1 29 | repuls=0 30 | bboxx=1 31 | bboxy=1 32 | bboxz=1 33 | seed=3045501293 34 | network_setup { 35 | inputsize=448; 36 | atom_net H $ 37 | layer [ 38 | nodes=256; 39 | activation=9; 40 | type=0; 41 | l2norm=1; 42 | l2valu=1.0000000e-05; 43 | ] 44 | layer [ 45 | nodes=192; 46 | activation=9; 47 | type=0; 48 | l2norm=0; 49 | l2valu=1.0000000e-06; 50 | ] 51 | layer [ 52 | nodes=160; 53 | activation=9; 54 | type=0; 55 | l2norm=0; 56 | l2valu=1.0000000e-06; 57 | ] 58 | layer [ 59 | nodes=1; 60 | activation=6; 61 | type=0; 62 | ] 63 | $ 64 | atom_net C $ 65 | layer [ 66 | nodes=224; 67 | activation=9; 68 | type=0; 69 | l2norm=1; 70 | l2valu=1.0000000e-05; 71 | ] 72 | layer [ 73 | nodes=192; 74 | activation=9; 75 | type=0; 76 | l2norm=0; 77 | l2valu=1.0000000e-06; 78 | ] 79 | layer [ 80 | nodes=160; 81 | activation=9; 82 | type=0; 83 | l2norm=0; 84 | l2valu=1.0000000e-06; 85 | ] 86 | layer [ 87 | nodes=1; 88 | activation=6; 89 | type=0; 90 | ] 91 | $ 92 | atom_net N $ 93 | layer [ 94 | nodes=192; 95 | activation=9; 96 | type=0; 97 | l2norm=1; 98 | l2valu=1.0000000e-05; 99 | ] 100 | layer [ 101 | nodes=160; 102 | activation=9; 103 | type=0; 104 | l2norm=0; 105 | l2valu=1.0000000e-06; 106 | ] 107 | layer [ 108 | nodes=128; 109 | activation=9; 110 | type=0; 111 | l2norm=0; 112 | l2valu=1.0000000e-06; 113 | ] 114 | layer [ 115 | nodes=1; 116 | activation=6; 117 | type=0; 118 | ] 119 | $ 120 | atom_net O $ 121 | layer [ 122 | nodes=192; 123 | activation=9; 124 | type=0; 125 | l2norm=1; 126 | l2valu=1.0000000e-05; 127 | ] 128 | layer [ 129 | nodes=160; 130 | activation=9; 131 | type=0; 132 | l2norm=0; 133 | l2valu=1.0000000e-06; 134 | ] 135 | layer [ 136 | nodes=128; 137 | activation=9; 138 | type=0; 139 | l2norm=0; 140 | l2valu=1.0000000e-06; 141 | ] 142 | layer [ 143 | nodes=1; 144 | activation=6; 145 | type=0; 146 | ] 147 | $ 148 | } 149 | -------------------------------------------------------------------------------- /model/ani-1xnr/train7/networks/ANN-C.nnf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-ml/ani-1xnr/7f6fedde9e8c03288ea3a7ee6f57f044f6e365c5/model/ani-1xnr/train7/networks/ANN-C.nnf -------------------------------------------------------------------------------- /model/ani-1xnr/train7/networks/ANN-C.nnf-l1.bparam: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/atomistic-ml/ani-1xnr/7f6fedde9e8c03288ea3a7ee6f57f044f6e365c5/model/ani-1xnr/train7/networks/ANN-C.nnf-l1.bparam 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/model/ani-1xnr/train7/rHCNO-5.2R_32-3.5A_a8-4.params: -------------------------------------------------------------------------------- 1 | DESC = ANI_NORMAL 2 | TM = 1 3 | CG = 0 4 | RP = 0 5 | AC = 0 6 | Rcr = 5.2000e+00 7 | Rca = 3.5000e+00 8 | EtaR = [6.5700000e+01] 9 | ShfR = [5.0000000e-01,6.4687500e-01,7.9375000e-01,9.4062500e-01,1.0875000e+00,1.2343750e+00,1.3812500e+00,1.5281250e+00,1.6750000e+00,1.8218750e+00,1.9687500e+00,2.1156250e+00,2.2625000e+00,2.4093750e+00,2.5562500e+00,2.7031250e+00,2.8500000e+00,2.9968750e+00,3.1437500e+00,3.2906250e+00,3.4375000e+00,3.5843750e+00,3.7312500e+00,3.8781250e+00,4.0250000e+00,4.1718750e+00,4.3187500e+00,4.4656250e+00,4.6125000e+00,4.7593750e+00,4.9062500e+00,5.0531250e+00] 10 | Zeta = [1.4100000e+01] 11 | ShfZ = [3.9269908e-01,1.1780972e+00,1.9634954e+00,2.7488936e+00] 12 | EtaA = [1.0100000e+01] 13 | ShfA = [5.0000000e-01,8.7500000e-01,1.2500000e+00,1.6250000e+00,2.0000000e+00,2.3750000e+00,2.7500000e+00,3.1250000e+00] 14 | Atyp = [H,C,N,O] 15 | -------------------------------------------------------------------------------- /model/ani-1xnr/train7/sae_linfit.dat: -------------------------------------------------------------------------------- 1 | H,0=-0.5780347855405094 2 | C,1=-5.5875926429399385 3 | N,2=-9.907703516465658 4 | O,3=-15.969328368827133 5 | -------------------------------------------------------------------------------- /model/ani-1xnr/train7/tolerance.dat: -------------------------------------------------------------------------------- 1 | 1 100 2 | 2 99 3 | 3 100 4 | 4 100 5 | 5 99 6 | 6 98 7 | 7 97 8 | 8 95 9 | 9 95 10 | 10 100 11 | 11 100 12 | 12 99 13 | 13 98 14 | 14 97 15 | 15 95 16 | 16 95 17 | 17 93 18 | 18 93 19 | 19 91 20 | 20 90 21 | 21 90 22 | 22 100 23 | 23 99 24 | 24 98 25 | 25 97 26 | 26 95 27 | 27 95 28 | 28 93 29 | 29 93 30 | 30 91 31 | 31 90 32 | 32 90 33 | 33 89 34 | 34 100 35 | 35 99 36 | 36 98 37 | 37 97 38 | 38 95 39 | 39 95 40 | 40 100 41 | 41 99 42 | 42 98 43 | 43 97 44 | 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