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) | 10.721 | 7.985 | 17.668 | 90.00 | 96.88 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.638 | 7.764 | 17.214 | 90.00 | 97.19 | 90.00 | -1039.835 eV | 1.05% | Download CIF |
| MACE-OFF | P21 (4) | 10.522 | 7.851 | 17.179 | 90.00 | 94.98 | 90.00 | -91260.794 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21 (4) | 10.665 | 7.933 | 17.478 | 90.00 | 95.79 | 90.00 | -1036.255 eV | 0.48% | Download CIF |
| GAFF+MACE | P21 (4) | 10.548 | 7.737 | 17.390 | 90.00 | 97.08 | 90.00 | -1039.867 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.340 | 7.717 | 17.474 | 90.00 | 94.59 | 90.00 | -91260.895 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21 (4) | 10.483 | 7.865 | 17.698 | 90.00 | 95.08 | 90.00 | -1036.267 eV | 0.81% | 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.