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) | 9.654 | 11.039 | 10.466 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 9.453 | 11.032 | 10.105 | 90.00 | 90.00 | 90.00 | -717.592 eV | 0.93% | Download CIF |
| MACE-OFF | Pna21 (33) | 9.457 | 10.934 | 9.737 | 90.00 | 90.00 | 90.00 | -72593.330 kJ/mol | 1.66% | Download CIF |
| UMA Best | Pna21 (33) | 9.596 | 11.055 | 10.417 | 90.00 | 90.00 | 90.00 | -715.521 eV | 0.20% | Download CIF |
| GAFF+MACE | Pna21 (33) | 9.540 | 11.213 | 10.024 | 90.00 | 90.00 | 90.00 | -717.081 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 9.534 | 11.105 | 9.787 | 90.00 | 90.00 | 90.00 | -72593.246 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | Pna21 (33) | 9.517 | 11.043 | 10.451 | 90.00 | 90.00 | 90.00 | -715.433 eV | 0.27% | 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.