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) | 7.332 | 13.288 | 12.513 | 90.00 | 91.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.785 | 13.182 | 13.060 | 90.00 | 93.74 | 90.00 | -808.191 eV | 2.28% | Download CIF |
| MACE-OFF | P21/c (14) | 6.998 | 12.768 | 12.619 | 90.00 | 91.73 | 90.00 | -79147.900 kJ/mol | 1.57% | Download CIF |
| UMA | P21/c (14) | 7.100 | 13.204 | 12.528 | 90.00 | 91.07 | 90.00 | -805.413 eV | 0.73% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 7.332 | 13.288 | 12.513 | 90.00 | 91.88 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.009 | 12.804 | 12.840 | 90.00 | 90.22 | 90.00 | -79147.608 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.019 | 13.130 | 13.028 | 90.00 | 91.74 | 90.00 | -805.270 eV | 1.61% | 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.