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 (4) | 8.603 | 6.229 | 11.486 | 90.00 | 94.42 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.400 | 6.147 | 11.197 | 90.00 | 93.75 | 90.00 | -386.574 eV | 1.09% | Download CIF |
| MACE-OFF | P21 (4) | 8.579 | 6.121 | 11.234 | 90.00 | 93.95 | 90.00 | -44681.727 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21 (4) | 8.611 | 6.237 | 11.491 | 90.00 | 94.37 | 90.00 | -385.451 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 8.417 | 6.259 | 10.887 | 90.00 | 92.65 | 90.00 | -386.575 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.616 | 6.196 | 10.903 | 90.00 | 92.71 | 90.00 | -44681.718 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21 (4) | 8.623 | 6.349 | 11.070 | 90.00 | 93.00 | 90.00 | -385.449 eV | 1.09% | 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.