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) | 14.103 | 11.541 | 10.412 | 90.00 | 98.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.379 | 11.099 | 9.996 | 90.00 | 101.73 | 90.00 | -1072.321 eV | 1.96% | Download CIF |
| MACE-OFF | P21/c (14) | 13.842 | 11.303 | 10.342 | 90.00 | 98.89 | 90.00 | -128674.029 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 13.992 | 11.517 | 10.297 | 90.00 | 98.96 | 90.00 | -1069.288 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.207 | 11.382 | 10.060 | 90.00 | 103.29 | 90.00 | -1072.085 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.489 | 11.603 | 10.040 | 90.00 | 99.61 | 90.00 | -128674.172 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.741 | 11.802 | 10.158 | 90.00 | 98.67 | 90.00 | -1069.218 eV | 1.26% | 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.