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 | P1 (1) | 6.162 | 7.313 | 9.659 | 99.21 | 106.23 | 110.08 | - | - | Download CIF |
| MACE | P1 (1) | 5.913 | 7.152 | 9.548 | 98.42 | 106.76 | 109.01 | -257.585 eV | 1.45% | Download CIF |
| MACE-OFF | P1 (1) | 6.084 | 7.284 | 9.512 | 99.58 | 105.96 | 110.83 | -28645.824 kJ/mol | 0.66% | Download CIF |
| UMA Best | P1 (1) | 6.167 | 7.321 | 9.668 | 99.20 | 106.19 | 110.11 | -256.053 eV | 0.05% | Download CIF |
| GAFF+MACE | P1 (1) | 5.715 | 6.923 | 9.384 | 76.03 | 77.47 | 74.09 | -257.621 eV | 10.71% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.967 | 7.182 | 9.664 | 71.53 | 72.86 | 70.68 | -28645.706 kJ/mol | 10.14% | Download CIF |
| GAFF+UMA | P1 (1) | 6.068 | 7.251 | 9.720 | 72.34 | 72.99 | 70.56 | -255.986 eV | 9.73% | 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.