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) | 7.084 | 12.176 | 14.184 | 90.58 | 95.92 | 99.25 | - | - | Download CIF |
| MACE | P-1 (2) | 7.669 | 11.126 | 14.666 | 89.36 | 77.81 | 80.30 | -821.442 eV | 6.92% | Download CIF |
| MACE-OFF | P-1 (2) | 7.114 | 12.081 | 14.056 | 90.19 | 96.47 | 100.52 | -102384.727 kJ/mol | 0.55% | Download CIF |
| UMA Best | P-1 (2) | 7.128 | 12.226 | 14.241 | 90.68 | 96.00 | 99.21 | -819.770 eV | 0.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.656 | 11.220 | 14.598 | 88.94 | 78.22 | 80.31 | -821.426 eV | 6.69% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.244 | 12.069 | 14.013 | 90.18 | 98.42 | 101.51 | -102384.709 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.365 | 12.199 | 14.107 | 91.07 | 98.62 | 100.06 | -819.723 eV | 1.15% | 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.