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) | 3.776 | 9.458 | 24.530 | 90.00 | 97.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.764 | 9.283 | 23.999 | 90.00 | 97.57 | 90.00 | -566.622 eV | 0.76% | Download CIF |
| MACE-OFF | P21/c (14) | 3.657 | 9.525 | 23.987 | 90.00 | 97.85 | 90.00 | -76546.965 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 3.777 | 9.471 | 24.553 | 90.00 | 98.00 | 90.00 | -564.165 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.805 | 9.353 | 23.561 | 90.00 | 98.70 | 90.00 | -566.623 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.657 | 9.766 | 22.822 | 90.00 | 95.88 | 90.00 | -76546.943 kJ/mol | 2.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.752 | 9.698 | 22.837 | 90.00 | 95.01 | 90.00 | -564.073 eV | 1.95% | 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.