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) | 10.417 | 8.051 | 19.458 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.173 | 7.709 | 19.062 | 90.00 | 90.01 | 90.00 | -1139.448 eV | 1.44% | Download CIF |
| MACE-OFF | P21 (4) | 10.121 | 7.801 | 19.003 | 90.00 | 90.00 | 90.00 | -104741.797 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21 (4) | 10.318 | 8.009 | 19.480 | 90.00 | 90.01 | 90.00 | -1132.386 eV | 0.27% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.682 | 10.219 | 19.006 | 90.00 | 90.00 | 90.00 | -1139.449 eV | 9.25% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.832 | 10.127 | 19.087 | 90.00 | 90.00 | 90.00 | -104741.754 kJ/mol | 8.75% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.990 | 10.299 | 19.398 | 90.00 | 90.00 | 90.00 | -1132.365 eV | 8.59% | 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.