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) | 11.261 | 13.312 | 11.700 | 90.00 | 107.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.106 | 13.106 | 11.189 | 90.00 | 106.78 | 90.00 | -1195.775 eV | 1.30% | Download CIF |
| MACE-OFF | P21/c (14) | 11.141 | 13.101 | 11.229 | 90.00 | 107.75 | 90.00 | -108879.728 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 11.215 | 13.233 | 11.607 | 90.00 | 107.63 | 90.00 | -1191.396 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.053 | 13.071 | 11.207 | 90.00 | 106.82 | 90.00 | -1195.574 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.108 | 13.074 | 11.226 | 90.00 | 107.82 | 90.00 | -108879.718 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.199 | 13.233 | 11.569 | 90.00 | 107.67 | 90.00 | -1191.304 eV | 0.38% | 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.