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) | 7.560 | 15.526 | 13.073 | 90.00 | 98.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.392 | 15.480 | 13.533 | 90.00 | 105.11 | 90.00 | -1008.710 eV | 1.65% | Download CIF |
| MACE-OFF | P21/c (14) | 7.247 | 15.347 | 12.951 | 90.00 | 97.13 | 90.00 | -132002.239 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 7.468 | 15.505 | 13.077 | 90.00 | 97.97 | 90.00 | -1005.240 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.316 | 13.492 | 13.278 | 90.00 | 99.57 | 90.00 | -1007.734 eV | 4.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.376 | 14.880 | 13.555 | 90.00 | 96.34 | 90.00 | -132002.205 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.073 | 13.957 | 14.096 | 90.00 | 98.52 | 90.00 | -1004.589 eV | 4.16% | 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.