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) | 7.294 | 19.298 | 14.365 | 90.00 | 117.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.438 | 17.929 | 14.238 | 90.00 | 118.05 | 90.00 | -1177.876 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 7.284 | 18.291 | 13.913 | 90.00 | 117.44 | 90.00 | -115055.517 kJ/mol | 1.43% | Download CIF |
| UMA | P21/c (14) | 7.376 | 18.692 | 14.296 | 90.00 | 117.68 | 90.00 | -1170.130 eV | 0.80% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.412 | 17.910 | 14.068 | 90.00 | 117.23 | 90.00 | -1177.864 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.230 | 18.088 | 13.863 | 90.00 | 115.96 | 90.00 | -115055.531 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 7.326 | 18.651 | 14.357 | 90.00 | 117.56 | 90.00 | -1170.093 eV | 0.64% | 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.