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 | C2/c (15) | 30.378 | 6.892 | 17.711 | 90.00 | 102.59 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 30.096 | 6.876 | 17.634 | 90.00 | 101.91 | 90.00 | -2483.913 eV | 0.33% | Download CIF |
| MACE-OFF | C2/c (15) | 30.235 | 6.659 | 17.415 | 90.00 | 102.96 | 90.00 | -306940.336 kJ/mol | 0.95% | Download CIF |
| UMA Best | C2/c (15) | 30.387 | 6.893 | 17.714 | 90.00 | 102.60 | 90.00 | -2476.774 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 30.080 | 6.766 | 17.799 | 90.00 | 100.70 | 90.00 | -2483.916 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 30.309 | 6.602 | 17.480 | 90.00 | 102.61 | 90.00 | -306940.323 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | C2/c (15) | 30.464 | 6.829 | 17.927 | 90.00 | 102.91 | 90.00 | -2476.653 eV | 0.43% | 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.