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) | 7.481 | 9.247 | 16.151 | 87.29 | 87.72 | 89.89 | - | - | Download CIF |
| MACE | P-1 (2) | 8.006 | 9.582 | 15.415 | 93.91 | 93.13 | 99.77 | -768.418 eV | 4.56% | Download CIF |
| MACE-OFF | P-1 (2) | 7.573 | 8.764 | 16.192 | 87.29 | 86.87 | 89.94 | -114199.700 kJ/mol | 1.20% | Download CIF |
| UMA Best | P-1 (2) | 7.518 | 9.294 | 16.220 | 87.27 | 87.73 | 89.78 | -767.278 eV | 0.25% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.928 | 12.810 | 14.978 | 79.47 | 81.17 | 88.22 | -768.787 eV | 12.58% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.663 | 11.176 | 14.947 | 104.87 | 101.75 | 90.80 | -114199.074 kJ/mol | 9.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.466 | 12.032 | 15.204 | 103.03 | 100.42 | 90.91 | -766.431 eV | 10.99% | 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.