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) | 9.700 | 11.588 | 13.849 | 90.00 | 99.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.758 | 11.420 | 13.414 | 90.00 | 100.63 | 90.00 | -1115.831 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 9.500 | 11.508 | 13.713 | 90.00 | 98.90 | 90.00 | -140477.110 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 9.700 | 11.622 | 13.802 | 90.00 | 99.24 | 90.00 | -1109.650 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.748 | 11.382 | 13.485 | 90.00 | 100.43 | 90.00 | -1115.813 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.362 | 11.480 | 13.878 | 90.00 | 97.42 | 90.00 | -140477.200 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.582 | 11.674 | 13.905 | 90.00 | 96.72 | 90.00 | -1109.443 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.