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 | Pna21 (33) | 18.569 | 15.935 | 5.525 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 18.058 | 16.138 | 5.496 | 90.00 | 90.00 | 90.00 | -1125.080 eV | 0.76% | Download CIF |
| MACE-OFF | Pna21 (33) | 18.574 | 16.072 | 5.254 | 90.00 | 90.00 | 90.00 | -118401.996 kJ/mol | 0.96% | Download CIF |
| UMA Best | Pna21 (33) | 18.578 | 15.941 | 5.527 | 90.00 | 90.00 | 90.00 | -1121.347 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 18.021 | 16.122 | 5.510 | 90.00 | 90.00 | 90.00 | -1125.074 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 18.602 | 16.018 | 5.264 | 90.00 | 90.00 | 90.00 | -118401.984 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | Pna21 (33) | 18.574 | 15.698 | 5.599 | 90.00 | 90.00 | 90.00 | -1121.232 eV | 0.48% | 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.