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 | P-1 (2) | 5.918 | 11.432 | 23.063 | 95.21 | 90.02 | 104.96 | - | - | Download CIF |
| MACE | P-1 (2) | 5.799 | 11.111 | 23.303 | 85.77 | 90.00 | 74.87 | -1052.852 eV | 4.64% | Download CIF |
| MACE-OFF | P-1 (2) | 5.761 | 11.313 | 22.774 | 95.48 | 90.00 | 104.74 | -106083.499 kJ/mol | 0.87% | Download CIF |
| UMA Best | P-1 (2) | 5.927 | 11.440 | 23.057 | 94.87 | 90.00 | 104.98 | -1046.469 eV | 0.08% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.744 | 5.752 | 23.175 | 90.00 | 95.62 | 90.00 | -2105.304 eV | 55.32% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.732 | 11.447 | 22.663 | 97.04 | 90.00 | 104.50 | -106083.469 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.911 | 11.589 | 22.778 | 96.09 | 90.00 | 104.78 | -1046.235 eV | 0.55% | 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.