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/c (14) | 10.929 | 10.304 | 14.812 | 90.00 | 93.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.140 | 9.725 | 14.241 | 90.00 | 96.12 | 90.00 | -1109.657 eV | 2.17% | Download CIF |
| MACE-OFF | P21/c (14) | 10.276 | 10.299 | 14.524 | 90.00 | 97.16 | 90.00 | -132826.000 kJ/mol | 1.70% | Download CIF |
| UMA Best | P21/c (14) | 10.773 | 10.316 | 14.685 | 90.00 | 94.10 | 90.00 | -1105.040 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.624 | 10.236 | 14.531 | 90.00 | 99.46 | 90.00 | -1109.269 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.179 | 10.402 | 14.651 | 90.00 | 98.06 | 90.00 | -132826.056 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.476 | 10.521 | 14.871 | 90.00 | 96.24 | 90.00 | -1105.007 eV | 1.39% | 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.