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 | C2/c (15) | 13.830 | 6.710 | 32.600 | 90.00 | 96.05 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.814 | 6.733 | 33.773 | 90.00 | 98.32 | 90.00 | -2182.376 eV | 0.89% | Download CIF |
| MACE-OFF | C2/c (15) | 13.318 | 6.681 | 33.834 | 90.00 | 96.91 | 90.00 | -217019.368 kJ/mol | 1.40% | Download CIF |
| UMA | C2/c (15) | 13.938 | 6.660 | 33.872 | 90.00 | 99.38 | 90.00 | -2173.105 eV | 1.21% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.796 | 6.738 | 33.797 | 90.00 | 97.93 | 90.00 | -2182.378 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.312 | 6.692 | 33.786 | 90.00 | 96.60 | 90.00 | -217019.397 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 13.701 | 6.734 | 33.672 | 90.00 | 95.67 | 90.00 | -2173.548 eV | 0.80% | 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.