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) | 9.178 | 7.027 | 12.518 | 90.00 | 92.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.859 | 6.180 | 11.263 | 90.00 | 95.01 | 90.00 | -539.858 eV | 6.93% | Download CIF |
| MACE-OFF | P21/c (14) | 8.935 | 7.040 | 12.426 | 90.00 | 92.59 | 90.00 | -76000.120 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 9.185 | 7.025 | 12.548 | 90.00 | 92.75 | 90.00 | -537.778 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.861 | 6.179 | 11.262 | 90.00 | 95.01 | 90.00 | -539.858 eV | 6.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.023 | 7.102 | 12.154 | 90.00 | 91.88 | 90.00 | -76000.082 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.419 | 7.029 | 12.262 | 90.00 | 91.66 | 90.00 | -537.748 eV | 0.90% | 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.