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) | 16.467 | 8.733 | 12.247 | 90.00 | 93.67 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 16.465 | 8.732 | 12.249 | 90.00 | 93.68 | 90.00 | -1216.792 eV | 0.01% | Download CIF |
| MACE-OFF | P21/c (14) | 16.437 | 8.461 | 11.971 | 90.00 | 92.47 | 90.00 | -131293.539 kJ/mol | 1.04% | Download CIF |
| UMA | P21/c (14) | 16.473 | 8.735 | 12.252 | 90.00 | 93.67 | 90.00 | -1211.888 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.401 | 8.700 | 12.258 | 90.00 | 93.20 | 90.00 | -1216.819 eV | 0.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.153 | 8.537 | 12.045 | 90.00 | 91.96 | 90.00 | -131293.507 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.264 | 8.763 | 12.291 | 90.00 | 92.44 | 90.00 | -1211.838 eV | 0.44% | 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.