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) | 10.391 | 13.257 | 10.321 | 90.00 | 97.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.412 | 12.344 | 10.004 | 90.00 | 99.51 | 90.00 | -878.257 eV | 1.85% | Download CIF |
| MACE-OFF | P21/c (14) | 8.853 | 12.333 | 9.285 | 90.00 | 93.27 | 90.00 | -89936.031 kJ/mol | 5.72% | Download CIF |
| UMA Best | P21/c (14) | 10.364 | 13.234 | 10.290 | 90.00 | 97.81 | 90.00 | -877.612 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.950 | 12.779 | 10.184 | 90.00 | 96.89 | 90.00 | -877.466 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.045 | 12.741 | 10.054 | 90.00 | 97.99 | 90.00 | -91217.509 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.195 | 13.070 | 10.281 | 90.00 | 97.43 | 90.00 | -877.570 eV | 0.65% | 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.