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) | 7.557 | 7.573 | 15.721 | 90.00 | 106.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.537 | 7.482 | 15.239 | 90.00 | 105.82 | 90.00 | -593.570 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 7.260 | 7.248 | 15.660 | 90.00 | 105.14 | 90.00 | -66320.894 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21/c (14) | 7.546 | 7.569 | 15.653 | 90.00 | 106.27 | 90.00 | -590.071 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.513 | 7.509 | 15.227 | 90.00 | 105.12 | 90.00 | -593.561 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.172 | 7.351 | 15.696 | 90.00 | 105.03 | 90.00 | -66320.859 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.374 | 7.506 | 15.544 | 90.00 | 105.50 | 90.00 | -590.076 eV | 0.82% | 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.