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) | 11.852 | 7.480 | 18.531 | 90.00 | 122.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.657 | 7.351 | 18.276 | 90.00 | 120.48 | 90.00 | -916.681 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 11.796 | 7.155 | 18.435 | 90.00 | 122.58 | 90.00 | -95369.084 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 11.836 | 7.465 | 18.502 | 90.00 | 122.61 | 90.00 | -915.464 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.491 | 7.370 | 19.007 | 90.00 | 119.85 | 90.00 | -916.580 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.602 | 7.163 | 18.753 | 90.00 | 121.96 | 90.00 | -95368.924 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.137 | 6.914 | 18.851 | 90.00 | 119.24 | 90.00 | -915.199 eV | 2.26% | 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.