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 | P21/c (14) | 13.637 | 9.207 | 25.540 | 90.00 | 112.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.984 | 9.057 | 24.658 | 90.00 | 114.88 | 90.00 | -1953.546 eV | 1.46% | Download CIF |
| MACE-OFF | P21/c (14) | 13.536 | 8.978 | 25.116 | 90.00 | 112.88 | 90.00 | -165897.281 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 13.641 | 9.208 | 25.545 | 90.00 | 112.89 | 90.00 | -1945.589 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.994 | 9.042 | 24.624 | 90.00 | 114.76 | 90.00 | -1953.536 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.544 | 8.941 | 25.115 | 90.00 | 112.52 | 90.00 | -165897.308 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.709 | 9.085 | 25.321 | 90.00 | 112.65 | 90.00 | -1945.486 eV | 0.47% | 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.