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) | 9.252 | 18.418 | 12.643 | 90.00 | 129.00 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 9.251 | 18.424 | 12.642 | 90.00 | 128.97 | 90.00 | -1195.801 eV | 0.01% | Download CIF |
| MACE-OFF | P21/c (14) | 9.171 | 18.066 | 12.580 | 90.00 | 129.10 | 90.00 | -120538.507 kJ/mol | 0.55% | Download CIF |
| UMA | P21/c (14) | 9.257 | 18.431 | 12.653 | 90.00 | 129.00 | 90.00 | -1192.661 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.405 | 18.493 | 12.790 | 90.00 | 131.80 | 90.00 | -1195.890 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.305 | 18.257 | 12.719 | 90.00 | 131.66 | 90.00 | -120538.383 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.515 | 18.734 | 12.917 | 90.00 | 132.03 | 90.00 | -1192.145 eV | 1.40% | 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.