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chrbrunk commited on
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864f9df
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1 Parent(s): 0bfd140

feat: rename minimization benchmark inside score.json files

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Files changed (7) hide show
  1. MACE-MP_ext/score.json +1 -1
  2. MACE-OFF_ext/score.json +1 -1
  3. MACE-SPICE2_int/score.json +1 -1
  4. NequIP-SPICE2_int/score.json +1 -1
  5. UMA-small_ext/score.json +1 -1
  6. ViSNet-SPICE2-t1x_int/score.json +1 -1
  7. ViSNet-SPICE2_int/score.json +1 -1
MACE-MP_ext/score.json CHANGED
@@ -1,5 +1,5 @@
1
  {
2
- "small_molecule_minimization": 0.4808496480328062,
3
  "water_radial_distribution": 0.4508817629749878,
4
  "conformer_selection": 2.3564453399602432e-20,
5
  "reactivity": 0.0945999263142433,
 
1
  {
2
+ "reference_geometry_stability": 0.4808496480328062,
3
  "water_radial_distribution": 0.4508817629749878,
4
  "conformer_selection": 2.3564453399602432e-20,
5
  "reactivity": 0.0945999263142433,
MACE-OFF_ext/score.json CHANGED
@@ -1,5 +1,5 @@
1
  {
2
- "small_molecule_minimization": 0.908057277765991,
3
  "water_radial_distribution": 0.7819332673805579,
4
  "tautomers": 0.0759720808377066,
5
  "overall_score": 0.7217821195805775,
 
1
  {
2
+ "reference_geometry_stability": 0.908057277765991,
3
  "water_radial_distribution": 0.7819332673805579,
4
  "tautomers": 0.0759720808377066,
5
  "overall_score": 0.7217821195805775,
MACE-SPICE2_int/score.json CHANGED
@@ -1,5 +1,5 @@
1
  {
2
- "small_molecule_minimization": 0.9232232926055006,
3
  "water_radial_distribution": 0.9897614536356356,
4
  "overall_score": 0.6268735426555923,
5
  "bond_length_distribution": 1.0,
 
1
  {
2
+ "reference_geometry_stability": 0.9232232926055006,
3
  "water_radial_distribution": 0.9897614536356356,
4
  "overall_score": 0.6268735426555923,
5
  "bond_length_distribution": 1.0,
NequIP-SPICE2_int/score.json CHANGED
@@ -5,7 +5,7 @@
5
  "reactivity": 0.236648427363219,
6
  "conformer_selection": 0.20725511107594788,
7
  "tautomers": 0.11195727212859395,
8
- "small_molecule_minimization": 0.8996451517862166,
9
  "bond_length_distribution": 1.0,
10
  "ring_planarity": 1.0,
11
  "sampling": 0.7305265570703311,
 
5
  "reactivity": 0.236648427363219,
6
  "conformer_selection": 0.20725511107594788,
7
  "tautomers": 0.11195727212859395,
8
+ "reference_geometry_stability": 0.8996451517862166,
9
  "bond_length_distribution": 1.0,
10
  "ring_planarity": 1.0,
11
  "sampling": 0.7305265570703311,
UMA-small_ext/score.json CHANGED
@@ -1,5 +1,5 @@
1
  {
2
- "small_molecule_minimization": 0.949729414232986,
3
  "water_radial_distribution": 1.0,
4
  "overall_score": 0.7987002838565356,
5
  "conformer_selection": 0.5789666490163515,
 
1
  {
2
+ "reference_geometry_stability": 0.949729414232986,
3
  "water_radial_distribution": 1.0,
4
  "overall_score": 0.7987002838565356,
5
  "conformer_selection": 0.5789666490163515,
ViSNet-SPICE2-t1x_int/score.json CHANGED
@@ -1,5 +1,5 @@
1
  {
2
- "small_molecule_minimization": 0.9303801234872899,
3
  "water_radial_distribution": 1.0,
4
  "overall_score": 0.6942883335801064,
5
  "bond_length_distribution": 1.0,
 
1
  {
2
+ "reference_geometry_stability": 0.9303801234872899,
3
  "water_radial_distribution": 1.0,
4
  "overall_score": 0.6942883335801064,
5
  "bond_length_distribution": 1.0,
ViSNet-SPICE2_int/score.json CHANGED
@@ -6,7 +6,7 @@
6
  "reactivity": 0.24575411836844563,
7
  "ring_planarity": 1.0,
8
  "sampling": 0.8333333333333333,
9
- "small_molecule_minimization": 0.9562680738197924,
10
  "solvent_radial_distribution": 0.9366513166070168,
11
  "stability": 1.0,
12
  "tautomers": 0.1063542815425186,
 
6
  "reactivity": 0.24575411836844563,
7
  "ring_planarity": 1.0,
8
  "sampling": 0.8333333333333333,
9
+ "reference_geometry_stability": 0.9562680738197924,
10
  "solvent_radial_distribution": 0.9366513166070168,
11
  "stability": 1.0,
12
  "tautomers": 0.1063542815425186,