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) | 11.524 | 7.237 | 14.866 | 90.00 | 111.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.190 | 7.102 | 15.508 | 90.00 | 113.30 | 90.00 | -792.307 eV | 1.72% | Download CIF |
| MACE-OFF | P21/c (14) | 11.409 | 7.123 | 14.528 | 90.00 | 111.28 | 90.00 | -97588.698 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 11.546 | 7.237 | 14.878 | 90.00 | 111.02 | 90.00 | -790.863 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.240 | 7.154 | 15.266 | 90.00 | 111.94 | 90.00 | -792.239 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.539 | 7.074 | 14.625 | 90.00 | 111.65 | 90.00 | -97588.511 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.684 | 7.249 | 15.129 | 90.00 | 111.47 | 90.00 | -790.502 eV | 0.59% | 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.