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 | P21 (4) | 9.230 | 7.452 | 18.389 | 90.00 | 95.39 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.286 | 7.269 | 17.986 | 90.00 | 95.95 | 90.00 | -903.037 eV | 0.93% | Download CIF |
| MACE-OFF | P21 (4) | 9.025 | 7.591 | 17.606 | 90.00 | 99.36 | 90.00 | -125931.189 kJ/mol | 1.76% | Download CIF |
| UMA Best | P21 (4) | 9.247 | 7.477 | 18.263 | 90.00 | 94.60 | 90.00 | -901.022 eV | 0.27% | Download CIF |
| GAFF+MACE | P21 (4) | 9.262 | 7.070 | 18.810 | 90.00 | 95.36 | 90.00 | -903.498 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.195 | 7.387 | 18.167 | 90.00 | 96.41 | 90.00 | -125930.128 kJ/mol | 0.50% | Download CIF |
| GAFF+UMA | P21 (4) | 9.692 | 7.366 | 17.975 | 90.00 | 93.90 | 90.00 | -900.343 eV | 1.54% | 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.