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 | P212121 (19) | 8.105 | 8.561 | 11.338 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 8.234 | 8.631 | 11.378 | 90.00 | 90.00 | 90.00 | -488.851 eV | 0.46% | Download CIF |
| MACE-OFF | P212121 (19) | 7.438 | 8.400 | 12.428 | 90.00 | 90.00 | 90.00 | -92589.532 kJ/mol | 3.29% | Download CIF |
| UMA | P212121 (19) | 8.333 | 8.795 | 11.660 | 90.00 | 90.00 | 90.00 | -491.444 eV | 1.40% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.046 | 8.260 | 12.390 | 90.00 | 90.00 | 90.00 | -488.761 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.803 | 7.969 | 12.457 | 90.00 | 90.00 | 90.00 | -92589.510 kJ/mol | 3.42% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.234 | 8.370 | 12.510 | 90.00 | 90.00 | 90.00 | -491.383 eV | 2.36% | 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.