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) | 6.485 | 8.220 | 12.059 | 92.46 | 91.46 | 99.30 | - | - | Download CIF |
| MACE | P-1 (2) | 6.365 | 8.128 | 11.804 | 94.28 | 93.33 | 99.46 | -432.325 eV | 1.20% | Download CIF |
| MACE-OFF Best | P-1 (2) | 6.453 | 8.211 | 11.966 | 92.73 | 91.60 | 99.06 | -61941.273 kJ/mol | 0.29% | Download CIF |
| UMA | P-1 (2) | 6.505 | 8.354 | 12.094 | 92.65 | 91.67 | 99.04 | -429.718 eV | 0.43% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.432 | 7.911 | 12.079 | 98.40 | 96.03 | 98.76 | -432.341 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.418 | 8.047 | 12.441 | 99.51 | 96.19 | 99.54 | -61941.314 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.473 | 8.515 | 12.401 | 95.90 | 93.84 | 99.11 | -429.726 eV | 1.66% | 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.