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 | P212121 (19) | 6.004 | 6.892 | 20.725 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.594 | 8.341 | 17.478 | 90.00 | 90.00 | 90.00 | -544.975 eV | 7.76% | Download CIF |
| MACE-OFF Best | P212121 (19) | 5.973 | 6.897 | 20.681 | 90.00 | 90.00 | 90.00 | -108978.510 kJ/mol | 0.13% | Download CIF |
| UMA | P212121 (19) | 6.148 | 7.076 | 21.245 | 90.00 | 90.00 | 90.00 | -545.764 eV | 1.26% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.621 | 8.482 | 17.270 | 90.00 | 90.00 | 90.00 | -544.977 eV | 8.34% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.736 | 6.579 | 21.407 | 90.00 | 90.00 | 90.00 | -108978.662 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.963 | 6.973 | 22.263 | 90.00 | 90.00 | 90.00 | -545.718 eV | 1.55% | 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.