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) | 17.730 | 11.612 | 18.035 | 90.00 | 93.07 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.252 | 11.106 | 17.882 | 90.00 | 96.54 | 90.00 | -2403.678 eV | 1.68% | Download CIF |
| MACE-OFF | C2/c (15) | 18.257 | 11.407 | 16.839 | 90.00 | 95.52 | 90.00 | -233820.848 kJ/mol | 2.12% | Download CIF |
| UMA Best | C2/c (15) | 18.237 | 11.525 | 17.436 | 90.00 | 95.07 | 90.00 | -2394.270 eV | 1.34% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.000 | 11.058 | 17.306 | 90.00 | 99.12 | 90.00 | -2403.718 eV | 3.22% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.682 | 11.216 | 16.741 | 90.00 | 96.55 | 90.00 | -233821.121 kJ/mol | 2.98% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.711 | 11.397 | 17.194 | 90.00 | 96.84 | 90.00 | -2394.321 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.