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) | 7.470 | 10.146 | 16.362 | 90.00 | 117.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.624 | 9.816 | 16.157 | 90.00 | 118.12 | 90.00 | -774.477 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 7.412 | 10.149 | 15.690 | 90.00 | 115.53 | 90.00 | -105494.813 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 7.441 | 10.102 | 16.281 | 90.00 | 117.06 | 90.00 | -770.885 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.720 | 9.757 | 16.035 | 90.00 | 117.95 | 90.00 | -774.490 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.400 | 10.185 | 15.625 | 90.00 | 115.02 | 90.00 | -105494.845 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.317 | 10.102 | 16.289 | 90.00 | 115.61 | 90.00 | -770.844 eV | 0.62% | 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.