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) | 13.663 | 9.881 | 22.901 | 90.00 | 98.49 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.266 | 9.694 | 23.233 | 90.00 | 101.70 | 90.00 | -2021.485 eV | 1.34% | Download CIF |
| MACE-OFF | C2/c (15) | 13.478 | 9.793 | 22.305 | 90.00 | 98.24 | 90.00 | -228854.161 kJ/mol | 0.83% | Download CIF |
| UMA Best | C2/c (15) | 13.665 | 9.882 | 22.903 | 90.00 | 98.48 | 90.00 | -2012.223 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.319 | 9.748 | 23.406 | 90.00 | 103.80 | 90.00 | -2021.432 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.485 | 9.707 | 22.289 | 90.00 | 97.55 | 90.00 | -228854.084 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.573 | 9.849 | 22.910 | 90.00 | 98.74 | 90.00 | -2012.033 eV | 0.19% | 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.