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 | C2/c (15) | 21.858 | 11.292 | 20.288 | 90.00 | 99.75 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.670 | 11.234 | 20.132 | 90.00 | 99.35 | 90.00 | -3315.897 eV | 0.39% | Download CIF |
| MACE-OFF | C2/c (15) | 21.560 | 11.203 | 20.214 | 90.00 | 99.84 | 90.00 | -374333.907 kJ/mol | 0.43% | Download CIF |
| UMA Best | C2/c (15) | 21.860 | 11.294 | 20.291 | 90.00 | 99.75 | 90.00 | -3302.484 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.326 | 11.215 | 20.235 | 90.00 | 98.88 | 90.00 | -3315.919 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.446 | 11.101 | 20.002 | 90.00 | 99.44 | 90.00 | -374333.789 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | C2/c (15) | 21.568 | 11.283 | 20.569 | 90.00 | 99.05 | 90.00 | -3302.270 eV | 0.53% | 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.