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) | 5.975 | 10.750 | 24.015 | 90.00 | 91.70 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 5.975 | 10.750 | 24.015 | 90.00 | 91.70 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 5.970 | 10.743 | 23.967 | 90.00 | 91.60 | 90.00 | -204017.736 kJ/mol | 0.07% | Download CIF |
| UMA | P21/c (14) | 6.080 | 10.980 | 24.460 | 90.00 | 91.58 | 90.00 | -923.010 eV | 0.97% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.975 | 10.750 | 24.015 | 90.00 | 91.70 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.985 | 10.777 | 23.761 | 90.00 | 92.14 | 90.00 | -204017.703 kJ/mol | 0.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.139 | 10.974 | 24.247 | 90.00 | 93.35 | 90.00 | -922.928 eV | 1.12% | 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.