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) | 5.644 | 12.021 | 17.538 | 90.00 | 95.60 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.514 | 11.520 | 17.195 | 90.00 | 90.81 | 90.00 | -833.363 eV | 1.85% | Download CIF |
| MACE-OFF | P21 (4) | 5.535 | 11.662 | 17.412 | 90.00 | 96.91 | 90.00 | -104953.303 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21 (4) | 5.645 | 12.027 | 17.545 | 90.00 | 95.59 | 90.00 | -828.407 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 5.600 | 11.338 | 17.264 | 90.00 | 91.85 | 90.00 | -833.365 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.721 | 11.238 | 17.697 | 90.00 | 93.95 | 90.00 | -104953.105 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21 (4) | 5.873 | 11.586 | 17.847 | 90.00 | 92.97 | 90.00 | -828.195 eV | 1.82% | 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.