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/c (14) | 6.317 | 17.651 | 11.609 | 90.00 | 103.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.201 | 17.084 | 11.222 | 90.00 | 101.04 | 90.00 | -866.399 eV | 1.65% | Download CIF |
| MACE-OFF | P21/c (14) | 6.153 | 17.108 | 11.335 | 90.00 | 103.90 | 90.00 | -73665.549 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 6.232 | 17.507 | 11.424 | 90.00 | 102.96 | 90.00 | -865.032 eV | 0.70% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.089 | 17.151 | 11.489 | 90.00 | 101.03 | 90.00 | -866.312 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.998 | 17.301 | 11.843 | 90.00 | 103.38 | 90.00 | -73665.350 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.063 | 17.675 | 11.711 | 90.00 | 102.29 | 90.00 | -864.811 eV | 0.98% | 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.