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 | P-1 (2) | 7.620 | 9.760 | 12.470 | 100.22 | 99.48 | 95.25 | - | - | Download CIF |
| MACE | P-1 (2) | 7.447 | 9.550 | 12.181 | 100.01 | 100.06 | 95.08 | -624.997 eV | 1.21% | Download CIF |
| MACE-OFF | P-1 (2) | 7.326 | 9.551 | 12.126 | 100.03 | 98.84 | 95.15 | -62545.679 kJ/mol | 1.55% | Download CIF |
| UMA Best | P-1 (2) | 7.552 | 9.720 | 12.385 | 100.23 | 99.35 | 95.35 | -622.215 eV | 0.35% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.538 | 9.702 | 11.789 | 102.17 | 97.84 | 95.09 | -624.786 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.501 | 9.695 | 11.842 | 101.38 | 97.51 | 95.61 | -62545.608 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.604 | 9.853 | 12.091 | 101.37 | 97.82 | 95.85 | -622.178 eV | 1.02% | 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.