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 (4) | 7.598 | 8.348 | 12.423 | 90.00 | 97.75 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.375 | 8.168 | 12.380 | 90.00 | 98.57 | 90.00 | -521.137 eV | 0.98% | Download CIF |
| MACE-OFF | P21 (4) | 7.441 | 7.873 | 12.228 | 90.00 | 96.57 | 90.00 | -60239.179 kJ/mol | 1.66% | Download CIF |
| UMA Best | P21 (4) | 7.555 | 8.215 | 12.441 | 90.00 | 97.86 | 90.00 | -519.294 eV | 0.39% | Download CIF |
| GAFF+MACE | P21 (4) | 7.397 | 8.023 | 12.322 | 90.00 | 97.52 | 90.00 | -521.104 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.469 | 7.786 | 12.181 | 90.00 | 95.58 | 90.00 | -60239.175 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21 (4) | 7.613 | 8.068 | 12.356 | 90.00 | 96.19 | 90.00 | -519.258 eV | 0.83% | 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.