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) | 5.997 | 23.292 | 8.507 | 90.00 | 99.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.542 | 22.342 | 9.284 | 90.00 | 97.02 | 90.00 | -785.257 eV | 3.74% | Download CIF |
| MACE-OFF | P21/c (14) | 5.954 | 23.251 | 8.404 | 90.00 | 100.08 | 90.00 | -95291.866 kJ/mol | 0.37% | Download CIF |
| UMA Best | P21/c (14) | 6.010 | 23.337 | 8.529 | 90.00 | 99.88 | 90.00 | -781.107 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.544 | 22.344 | 9.283 | 90.00 | 97.07 | 90.00 | -785.260 eV | 3.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.086 | 23.240 | 7.957 | 90.00 | 100.04 | 90.00 | -95291.914 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.112 | 23.604 | 8.506 | 90.00 | 99.47 | 90.00 | -781.034 eV | 0.59% | 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.