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) | 5.561 | 18.968 | 7.583 | 90.00 | 90.46 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 5.603 | 19.128 | 7.607 | 90.00 | 90.42 | 90.00 | -516.097 eV | 0.32% | Download CIF |
| MACE-OFF | P21 (4) | 5.254 | 19.362 | 7.383 | 90.00 | 90.11 | 90.00 | -94476.402 kJ/mol | 1.74% | Download CIF |
| UMA | P21 (4) | 5.635 | 19.131 | 7.697 | 90.00 | 90.48 | 90.00 | -510.937 eV | 0.62% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.585 | 7.662 | 19.181 | 90.00 | 90.00 | 90.00 | -516.066 eV | 35.54% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.205 | 7.584 | 19.344 | 90.00 | 90.00 | 90.00 | -94476.335 kJ/mol | 36.96% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.420 | 7.995 | 19.220 | 90.00 | 90.00 | 90.00 | -510.874 eV | 35.68% | 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.