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) | 8.621 | 14.613 | 11.316 | 90.00 | 130.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.504 | 15.037 | 12.220 | 90.00 | 127.13 | 90.00 | -690.352 eV | 2.40% | Download CIF |
| MACE-OFF | P21/c (14) | 7.871 | 14.418 | 9.677 | 90.00 | 127.42 | 90.00 | -124741.204 kJ/mol | 4.42% | Download CIF |
| UMA | P21/c (14) | 8.736 | 15.359 | 11.203 | 90.00 | 127.13 | 90.00 | -805.511 eV | 1.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.810 | 15.352 | 11.417 | 90.00 | 130.10 | 90.00 | -815.077 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF Best | P21/c (14) | 8.407 | 15.072 | 11.202 | 90.00 | 128.41 | 90.00 | -125161.825 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.757 | 15.370 | 11.224 | 90.00 | 127.42 | 90.00 | -805.507 eV | 1.59% | 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.