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) | 7.298 | 9.390 | 10.295 | 74.63 | 82.80 | 80.36 | - | - | Download CIF |
| MACE | P-1 (2) | 7.315 | 9.463 | 10.020 | 72.65 | 85.75 | 79.44 | -452.410 eV | 1.16% | Download CIF |
| MACE-OFF | P-1 (2) | 7.436 | 9.240 | 9.723 | 73.29 | 77.88 | 77.82 | -57768.366 kJ/mol | 2.32% | Download CIF |
| UMA Best | P-1 (2) | 7.303 | 9.402 | 10.309 | 74.58 | 82.77 | 80.34 | -449.252 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.206 | 9.912 | 10.257 | 67.31 | 89.49 | 85.25 | -452.605 eV | 2.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.497 | 9.124 | 9.851 | 75.27 | 77.31 | 77.44 | -57768.354 kJ/mol | 2.48% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.352 | 9.344 | 10.297 | 74.77 | 82.10 | 79.67 | -449.250 eV | 0.35% | 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.