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) | 11.757 | 6.905 | 13.436 | 90.00 | 102.56 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.507 | 6.762 | 13.295 | 90.00 | 102.63 | 90.00 | -646.501 eV | 0.88% | Download CIF |
| MACE-OFF | P21 (4) | 11.375 | 6.872 | 13.061 | 90.00 | 101.00 | 90.00 | -78886.847 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21 (4) | 11.749 | 6.907 | 13.427 | 90.00 | 102.45 | 90.00 | -644.216 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 11.401 | 6.617 | 13.580 | 90.00 | 102.37 | 90.00 | -646.467 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.506 | 6.660 | 13.106 | 90.00 | 101.58 | 90.00 | -78886.739 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21 (4) | 11.730 | 6.766 | 13.469 | 90.00 | 102.36 | 90.00 | -644.104 eV | 0.43% | 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.