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) | 7.252 | 19.748 | 14.035 | 90.00 | 95.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.454 | 18.419 | 13.797 | 90.00 | 96.91 | 90.00 | -1288.300 eV | 2.04% | Download CIF |
| MACE-OFF | P21/c (14) | 7.057 | 19.549 | 13.653 | 90.00 | 93.82 | 90.00 | -149105.175 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 7.253 | 19.757 | 14.039 | 90.00 | 95.04 | 90.00 | -1283.981 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.434 | 19.327 | 13.442 | 90.00 | 95.13 | 90.00 | -1287.907 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.084 | 19.532 | 13.487 | 90.00 | 91.93 | 90.00 | -149105.222 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.262 | 19.660 | 13.787 | 90.00 | 92.52 | 90.00 | -1283.860 eV | 0.63% | 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.