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) | 22.861 | 10.282 | 18.164 | 90.00 | 94.52 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.319 | 9.912 | 17.936 | 90.00 | 95.33 | 90.00 | -2857.747 eV | 1.28% | Download CIF |
| MACE-OFF | C2/c (15) | 22.440 | 10.054 | 17.898 | 90.00 | 94.58 | 90.00 | -340359.508 kJ/mol | 0.93% | Download CIF |
| UMA Best | C2/c (15) | 22.861 | 10.283 | 18.166 | 90.00 | 94.53 | 90.00 | -2846.383 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.362 | 9.895 | 18.032 | 90.00 | 95.73 | 90.00 | -2857.734 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.458 | 10.012 | 17.890 | 90.00 | 94.89 | 90.00 | -340359.536 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | C2/c (15) | 22.867 | 10.239 | 18.346 | 90.00 | 95.57 | 90.00 | -2846.211 eV | 0.34% | 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.