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) | 13.410 | 6.506 | 18.689 | 90.00 | 94.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.279 | 6.309 | 18.626 | 90.00 | 94.90 | 90.00 | -1084.275 eV | 0.75% | Download CIF |
| MACE-OFF | P21/c (14) | 13.257 | 6.437 | 18.485 | 90.00 | 95.36 | 90.00 | -139506.837 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21/c (14) | 13.462 | 6.525 | 18.750 | 90.00 | 94.60 | 90.00 | -1078.705 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.307 | 6.372 | 18.423 | 90.00 | 95.17 | 90.00 | -1084.051 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.396 | 6.469 | 18.306 | 90.00 | 95.55 | 90.00 | -139506.798 kJ/mol | 0.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.561 | 6.599 | 18.486 | 90.00 | 95.53 | 90.00 | -1078.613 eV | 0.69% | 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.