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) | 10.232 | 11.958 | 12.270 | 91.00 | 99.56 | 100.19 | - | - | Download CIF |
| MACE | P-1 (2) | 10.257 | 12.120 | 12.162 | 90.86 | 95.66 | 100.77 | -986.198 eV | 0.84% | Download CIF |
| MACE-OFF | P-1 (2) | 9.999 | 11.897 | 12.159 | 90.84 | 99.52 | 100.95 | -116169.926 kJ/mol | 0.70% | Download CIF |
| UMA Best | P-1 (2) | 10.246 | 11.974 | 12.287 | 91.06 | 99.53 | 100.10 | -983.737 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.019 | 12.251 | 12.387 | 91.01 | 95.84 | 101.30 | -986.220 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.898 | 12.028 | 12.268 | 90.93 | 100.64 | 101.15 | -116169.950 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.279 | 12.217 | 12.398 | 90.59 | 101.87 | 99.85 | -983.540 eV | 0.89% | 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.