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 | P21 (4) | 4.108 | 12.153 | 9.714 | 90.00 | 97.03 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 3.993 | 11.825 | 9.196 | 90.00 | 99.28 | 90.00 | -314.668 eV | 2.01% | Download CIF |
| MACE-OFF | P21 (4) | 3.688 | 11.951 | 9.693 | 90.00 | 96.44 | 90.00 | -34818.260 kJ/mol | 2.07% | Download CIF |
| UMA Best | P21 (4) | 4.110 | 12.164 | 9.730 | 90.00 | 97.04 | 90.00 | -314.470 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 3.990 | 11.493 | 9.293 | 90.00 | 94.82 | 90.00 | -314.511 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.788 | 11.828 | 9.537 | 90.00 | 93.13 | 90.00 | -34818.164 kJ/mol | 2.41% | Download CIF |
| GAFF+UMA | P21 (4) | 4.203 | 11.797 | 9.506 | 90.00 | 93.28 | 90.00 | -314.406 eV | 1.58% | 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.