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) | 10.911 | 18.314 | 14.253 | 90.00 | 128.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.552 | 18.262 | 13.984 | 90.00 | 127.88 | 90.00 | -1552.577 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 10.896 | 17.856 | 14.093 | 90.00 | 128.54 | 90.00 | -182538.283 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21/c (14) | 10.838 | 18.309 | 14.175 | 90.00 | 128.43 | 90.00 | -1545.286 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.800 | 17.998 | 14.327 | 90.00 | 130.17 | 90.00 | -1551.273 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.952 | 17.587 | 14.192 | 90.00 | 129.10 | 90.00 | -182538.220 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.816 | 18.230 | 14.276 | 90.00 | 128.75 | 90.00 | -1544.903 eV | 0.25% | 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.