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) | 5.454 | 11.238 | 15.575 | 90.00 | 95.54 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.399 | 11.163 | 15.450 | 90.00 | 95.45 | 90.00 | -643.259 eV | 0.42% | Download CIF |
| MACE-OFF | P21 (4) | 5.272 | 11.076 | 15.203 | 90.00 | 94.28 | 90.00 | -75925.090 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21 (4) | 5.434 | 11.214 | 15.518 | 90.00 | 95.28 | 90.00 | -640.766 eV | 0.18% | Download CIF |
| GAFF+MACE | P21 (4) | 5.371 | 11.180 | 15.329 | 90.00 | 94.78 | 90.00 | -643.244 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.269 | 11.172 | 14.922 | 90.00 | 93.36 | 90.00 | -75925.095 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21 (4) | 5.462 | 11.270 | 15.086 | 90.00 | 94.40 | 90.00 | -640.750 eV | 0.70% | 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.