HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | Pbca (61) | 10.203 | 10.339 | 13.862 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.288 | 10.480 | 13.347 | 90.00 | 90.00 | 90.00 | -915.975 eV | 2.34% | Download CIF |
| MACE-OFF | Pbca (61) | 10.065 | 13.488 | 10.072 | 90.00 | 90.00 | 90.00 | -143571.514 kJ/mol | 9.86% | Download CIF |
| UMA | Pbca (61) | 10.412 | 10.425 | 14.080 | 90.00 | 90.00 | 90.00 | -907.112 eV | 0.74% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.290 | 10.478 | 13.346 | 90.00 | 90.00 | 90.00 | -915.978 eV | 2.33% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.984 | 10.002 | 13.483 | 90.00 | 90.00 | 90.00 | -143571.326 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 10.198 | 10.587 | 13.979 | 90.00 | 90.00 | 90.00 | -907.028 eV | 0.55% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.