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) | 7.624 | 8.038 | 24.709 | 90.00 | 99.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.319 | 7.755 | 26.376 | 90.00 | 97.40 | 90.00 | -1033.307 eV | 2.54% | Download CIF |
| MACE-OFF | P21/c (14) | 7.509 | 7.569 | 24.803 | 90.00 | 97.82 | 90.00 | -101912.513 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 7.626 | 8.039 | 24.726 | 90.00 | 99.11 | 90.00 | -1029.942 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.876 | 7.103 | 26.754 | 90.00 | 95.19 | 90.00 | -1033.030 eV | 4.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.496 | 7.094 | 26.460 | 90.00 | 95.65 | 90.00 | -101912.155 kJ/mol | 3.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.462 | 7.016 | 26.217 | 90.00 | 96.03 | 90.00 | -1027.819 eV | 5.25% | 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.