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) | 7.267 | 9.526 | 10.612 | 98.62 | 90.20 | 106.38 | - | - | Download CIF |
| MACE | P-1 (2) | 7.394 | 9.099 | 10.489 | 100.34 | 90.18 | 105.57 | -475.777 eV | 1.47% | Download CIF |
| MACE-OFF | P-1 (2) | 7.322 | 9.577 | 10.328 | 81.90 | 87.90 | 72.77 | -52925.908 kJ/mol | 5.53% | Download CIF |
| UMA Best | P-1 (2) | 7.382 | 9.564 | 10.613 | 98.53 | 90.24 | 106.68 | -472.992 eV | 0.37% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.398 | 9.248 | 10.324 | 102.24 | 90.22 | 103.73 | -475.746 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.296 | 9.707 | 10.128 | 80.56 | 87.30 | 74.24 | -52925.903 kJ/mol | 6.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.424 | 9.860 | 10.255 | 79.98 | 89.63 | 74.55 | -472.930 eV | 6.23% | 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.