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) | 10.401 | 11.317 | 16.424 | 90.00 | 114.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.984 | 11.127 | 16.399 | 90.00 | 118.02 | 90.00 | -1112.642 eV | 1.29% | Download CIF |
| MACE-OFF | P21/c (14) | 10.465 | 10.987 | 15.837 | 90.00 | 115.60 | 90.00 | -138707.789 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 10.408 | 11.321 | 16.429 | 90.00 | 114.63 | 90.00 | -1107.317 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.963 | 11.118 | 16.420 | 90.00 | 118.16 | 90.00 | -1112.660 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.400 | 11.018 | 15.711 | 90.00 | 114.77 | 90.00 | -138707.778 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.356 | 11.308 | 16.135 | 90.00 | 114.71 | 90.00 | -1107.332 eV | 0.39% | 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.