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 | P-1 (2) | 9.429 | 9.542 | 11.453 | 97.84 | 96.12 | 91.76 | - | - | Download CIF |
| MACE | P-1 (2) | 9.215 | 9.238 | 11.245 | 96.39 | 98.18 | 92.61 | -668.938 eV | 1.61% | Download CIF |
| MACE-OFF | P-1 (2) | 9.303 | 9.329 | 11.157 | 98.45 | 96.84 | 90.77 | -76845.599 kJ/mol | 1.24% | Download CIF |
| UMA Best | P-1 (2) | 9.412 | 9.531 | 11.437 | 97.87 | 96.19 | 91.71 | -665.684 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.242 | 9.283 | 11.154 | 96.87 | 99.04 | 93.15 | -668.926 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.335 | 9.362 | 11.066 | 96.95 | 98.53 | 91.30 | -76845.607 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.424 | 9.528 | 11.280 | 96.81 | 98.93 | 91.64 | -665.678 eV | 0.65% | 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.