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) | 4.916 | 30.163 | 13.124 | 90.00 | 99.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.035 | 31.014 | 12.880 | 90.00 | 98.14 | 90.00 | -1329.288 eV | 1.30% | Download CIF |
| MACE-OFF | P21/c (14) | 4.904 | 29.252 | 12.781 | 90.00 | 99.53 | 90.00 | -131252.022 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 4.918 | 30.175 | 13.129 | 90.00 | 99.37 | 90.00 | -1325.205 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.012 | 30.730 | 12.868 | 90.00 | 99.85 | 90.00 | -1328.994 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.983 | 29.858 | 12.866 | 90.00 | 100.40 | 90.00 | -131251.723 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.988 | 30.236 | 13.031 | 90.00 | 100.16 | 90.00 | -1325.103 eV | 0.48% | 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.