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) | 11.396 | 6.409 | 12.327 | 90.00 | 97.79 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 11.226 | 6.327 | 12.150 | 90.00 | 97.42 | 90.00 | -611.762 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 11.397 | 6.285 | 12.574 | 90.00 | 98.80 | 90.00 | -115997.374 kJ/mol | 0.75% | Download CIF |
| UMA | P21/c (14) | 11.617 | 6.523 | 12.447 | 90.00 | 97.68 | 90.00 | -606.969 eV | 0.79% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.193 | 6.307 | 12.204 | 90.00 | 97.89 | 90.00 | -611.744 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.383 | 6.322 | 12.594 | 90.00 | 101.65 | 90.00 | -115997.266 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.681 | 6.506 | 12.530 | 90.00 | 99.91 | 90.00 | -606.859 eV | 1.14% | 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.