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) | 9.277 | 10.250 | 11.192 | 83.59 | 88.69 | 76.70 | - | - | Download CIF |
| MACE | P-1 (2) | 8.967 | 10.119 | 10.869 | 83.46 | 89.17 | 77.64 | -692.705 eV | 1.40% | Download CIF |
| MACE-OFF | P-1 (2) | 8.697 | 10.102 | 10.994 | 83.63 | 89.14 | 78.03 | -78786.567 kJ/mol | 1.75% | Download CIF |
| UMA Best | P-1 (2) | 9.252 | 10.224 | 11.153 | 83.61 | 88.77 | 76.71 | -690.417 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.554 | 10.399 | 10.893 | 97.18 | 91.28 | 102.63 | -692.725 eV | 5.89% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.933 | 10.260 | 10.701 | 94.42 | 93.33 | 103.73 | -78786.447 kJ/mol | 5.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.296 | 10.489 | 10.881 | 94.58 | 92.74 | 104.73 | -690.320 eV | 4.88% | 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.