added information regarding dataset used in publication

semodi · Apr 22, 2020 · 62c54ad · 62c54ad
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Showing 20 changed files with 69 additions and 49 deletions.
diff --git a/...es/configs/MB-pol/2b_testing/ts-ccpol.csv → ...s/configs/NXC-W01/2b_testing/ts-ccpol.csv b/...es/configs/MB-pol/2b_testing/ts-ccpol.csv → ...s/configs/NXC-W01/2b_testing/ts-ccpol.csv
diff --git a/...figs/MB-pol/2b_testing/ts-pimd-run105.csv → ...igs/NXC-W01/2b_testing/ts-pimd-run105.csv b/...figs/MB-pol/2b_testing/ts-pimd-run105.csv → ...igs/NXC-W01/2b_testing/ts-pimd-run105.csv
diff --git a/...figs/MB-pol/2b_testing/ts-pimd-run107.csv → ...igs/NXC-W01/2b_testing/ts-pimd-run107.csv b/...figs/MB-pol/2b_testing/ts-pimd-run107.csv → ...igs/NXC-W01/2b_testing/ts-pimd-run107.csv
diff --git a/...nfigs/MB-pol/2b_testing/ts-stationary.csv → ...figs/NXC-W01/2b_testing/ts-stationary.csv b/...nfigs/MB-pol/2b_testing/ts-stationary.csv → ...figs/NXC-W01/2b_testing/ts-stationary.csv
diff --git a/examples/configs/MB-pol/3b_testing.csv → examples/configs/NXC-W01/3b_testing.csv b/examples/configs/MB-pol/3b_testing.csv → examples/configs/NXC-W01/3b_testing.csv
diff --git a/examples/configs/MB-pol/3b_training.csv → examples/configs/NXC-W01/3b_training.csv b/examples/configs/MB-pol/3b_training.csv → examples/configs/NXC-W01/3b_training.csv
diff --git a/examples/configs/MB-pol/README.md → examples/configs/NXC-W01/README.md b/examples/configs/MB-pol/README.md → examples/configs/NXC-W01/README.md
diff --git a/examples/configs/MB-pol/dimers_training.xyz → examples/configs/NXC-W01/dimers_training.xyz b/examples/configs/MB-pol/dimers_training.xyz → examples/configs/NXC-W01/dimers_training.xyz
diff --git a/examples/configs/MB-pol/fetch_data.sh → examples/configs/NXC-W01/fetch_data.sh b/examples/configs/MB-pol/fetch_data.sh → examples/configs/NXC-W01/fetch_data.sh
diff --git a/examples/configs/MB-pol/monomers_testing.xyz → ...ples/configs/NXC-W01/monomers_testing.xyz b/examples/configs/MB-pol/monomers_testing.xyz → ...ples/configs/NXC-W01/monomers_testing.xyz
diff --git a/...ples/configs/MB-pol/monomers_training.xyz → ...les/configs/NXC-W01/monomers_training.xyz b/...ples/configs/MB-pol/monomers_training.xyz → ...les/configs/NXC-W01/monomers_training.xyz
diff --git a/examples/example_scripts/use_model/mbpol_dimer.fdf b/examples/example_scripts/use_model/mbpol_dimer.fdf
@@ -49,4 +49,4 @@ SCF.H.Converge F
 SCF.EDM.Converge F
 SCF.FreeE.Converge T
 
-neuralxc ../../../models/MB-pol/model
+neuralxc ../../../models/NXC-W01/model
diff --git a/examples/inputs/fdf/intragroup.fdf b/examples/inputs/fdf/intragroup.fdf
@@ -0,0 +1,20 @@
+LatticeConstant  1.0 Ang
+%block LatticeVectors
+    25.000000000000000     0.000000000000000     0.000000000000000
+    0.000000000000000     25.000000000000000     0.000000000000000
+    0.000000000000000     0.000000000000000     25.000000000000000
+%endblock LatticeVectors
+
+PAO.BasisSize TZ3P
+
+PAO.SplitNorm 0.16
+XC.authors  PBE
+MeshCutoff  500 Ry
+XC.functional  GGA
+SCF.Mixer.Method Pulay
+SCF.Mixer.Weight 0.3
+SCF.Mixer.History 7
+SCF.DM.Tolerance 0.00005
+SCF.H.Converge F
+SCF.EDM.Converge F
+SCF.FreeE.Converge F
diff --git a/examples/inputs/fdf/md_300K.fdf b/examples/inputs/fdf/md_300K.fdf
@@ -16,7 +16,7 @@ LatticeConstant  1.0 Ang
 %endblock LatticeVectors
 
 %block PAO.Basis
-O.vdw.1     3     -0.24233
+O     3     -0.24233
 n=2   0   2   E    23.36061     3.39721
      4.50769     2.64066
      1.00000     1.00000
@@ -26,7 +26,7 @@ n=2   1   2   E     2.78334     5.14253
 n=3   2   1   E    63.98188     0.16104
      3.54403
      1.00000
-H.vdw.2 2      0.46527
+H 2      0.46527
 n=1   0   2   E    99.93138     2.59932
      4.20357     1.84463
      1.00000     1.00000
@@ -40,5 +40,11 @@ MD.InitialTemperature 300 K
 MD.TargetTemperature 300 K
 XC.functional  GGA
 XC.authors  PBE
-MeshCutoff  300 Ry
+MeshCutoff  350 Ry
 
+SCF.Mixer.Method Pulay
+SCF.Mixer.Weight 0.3
+SCF.Mixer.History 7
+SCF.DM.Tolerance 0.0002
+SCF.H.Converge F
+SCF.EDM.Converge F
diff --git a/examples/inputs/fdf/md_315K.fdf b/examples/inputs/fdf/md_315K.fdf
diff --git a/examples/inputs/fdf/mbpol_qz.fdf → examples/inputs/fdf/nxcw01_qz.fdf b/examples/inputs/fdf/mbpol_qz.fdf → examples/inputs/fdf/nxcw01_qz.fdf
@@ -31,4 +31,3 @@ SCF.Mixer.History 7
 SCF.DM.Tolerance 0.0002
 SCF.H.Converge F
 SCF.EDM.Converge F
-SCF.FreeE.Converge T
diff --git a/examples/inputs/fdf/s66.fdf b/examples/inputs/fdf/s66.fdf
@@ -0,0 +1,39 @@
+LatticeConstant  1.0 Ang
+%block LatticeVectors
+    20.000000000000000     0.000000000000000     0.000000000000000
+    0.000000000000000     20.000000000000000     0.000000000000000
+    0.000000000000000     0.000000000000000     20.000000000000000
+%endblock LatticeVectors
+
+
+%block PAO.Basis # QZDPQ-8.5
+O 3
+n=2 0 4 E 50. 7.5
+    8.0 5.0 3.5 2.0
+n=2 1 4 E 10. 8.3
+    8.5 5.0 3.5 2.0
+n=3 2 2 E 40. 8.3 Q 6.
+    8.5 2.2
+H 2
+n=1 0 4 E 50. 8.3
+    8.5 5.0 3.5 2.0
+n=2 1 2 E 20. 7.8 Q 3.5
+    8.0 2.0
+%endblock PAO.Basis
+
+XC.authors  PBE
+MeshCutoff  600 Ry
+XC.functional  GGA
+
+SCF.Mixer.Method Pulay
+SCF.Mixer.Weight 0.3
+SCF.Mixer.History 7
+SCF.DM.Tolerance 0.00001
+SCF.H.Converge F
+SCF.EDM.Converge F
+SCF.FreeE.Converge T
+PAO.EnergyShift 10 meV
+PAO.SplitNorm   0.15
+PAO.OldStylePolOrbs F
+PAO.BasisSize TZ3P
+
diff --git a/examples/inputs/ml_basis/basis_mbpol.json → examples/inputs/ml_basis/basis_nxcw01.json b/examples/inputs/ml_basis/basis_mbpol.json → examples/inputs/ml_basis/basis_nxcw01.json
diff --git a/examples/models/Intragroup/model/pipeline.pckl b/examples/models/Intragroup/model/pipeline.pckl
diff --git a/examples/models/MB-pol/model/pipeline.pckl → examples/models/NXC-W01/model/pipeline.pckl b/examples/models/MB-pol/model/pipeline.pckl → examples/models/NXC-W01/model/pipeline.pckl