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) | 10.681 | 11.491 | 17.890 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.174 | 11.088 | 18.007 | 90.00 | 90.00 | 90.00 | -1448.765 eV | 1.49% | Download CIF |
| MACE-OFF | P212121 (19) | 10.395 | 11.187 | 17.199 | 90.00 | 90.00 | 90.00 | -113772.194 kJ/mol | 1.53% | Download CIF |
| UMA Best | P212121 (19) | 10.643 | 11.398 | 17.789 | 90.00 | 90.00 | 90.00 | -1440.936 eV | 0.29% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.651 | 10.651 | 17.835 | 90.00 | 90.00 | 90.00 | -1447.460 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P41212 (92) | 10.229 | 10.229 | 19.874 | 90.00 | 90.00 | 90.00 | -113770.274 kJ/mol | 4.38% | Download CIF |
| GAFF+UMA | P41212 (92) | 10.696 | 10.696 | 18.355 | 90.00 | 90.00 | 90.00 | -1440.466 eV | 1.61% | 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.