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) | 11.408 | 13.197 | 14.368 | 90.00 | 96.39 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.507 | 13.385 | 13.857 | 90.00 | 96.00 | 90.00 | -1494.850 eV | 1.01% | Download CIF |
| MACE-OFF | P21 (4) | 11.029 | 13.116 | 13.976 | 90.00 | 93.89 | 90.00 | -169604.045 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21 (4) | 11.428 | 13.301 | 14.308 | 90.00 | 96.35 | 90.00 | -1488.520 eV | 0.23% | Download CIF |
| GAFF+MACE | P21 (4) | 11.453 | 13.547 | 13.825 | 90.00 | 95.29 | 90.00 | -1494.825 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.117 | 13.202 | 13.892 | 90.00 | 94.51 | 90.00 | -169603.951 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21 (4) | 11.335 | 13.577 | 14.038 | 90.00 | 95.66 | 90.00 | -1488.349 eV | 1.04% | 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.