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 | P43212 (96) | 8.373 | 8.373 | 54.288 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43212 (96) | 8.053 | 8.053 | 52.566 | 90.00 | 90.00 | 90.00 | -2373.216 eV | 1.80% | Download CIF |
| MACE-OFF | P43212 (96) | 8.170 | 8.170 | 53.302 | 90.00 | 90.00 | 90.00 | -319458.095 kJ/mol | 1.11% | Download CIF |
| UMA Best | P43212 (96) | 8.346 | 8.346 | 54.281 | 90.00 | 90.00 | 90.00 | -2365.835 eV | 0.11% | Download CIF |
| GAFF+MACE | P43212 (96) | 7.942 | 7.942 | 52.388 | 90.00 | 90.00 | 90.00 | -2374.106 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | P43212 (96) | 8.234 | 8.234 | 53.184 | 90.00 | 90.00 | 90.00 | -319457.296 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P43212 (96) | 8.351 | 8.351 | 54.197 | 90.00 | 90.00 | 90.00 | -2365.498 eV | 0.12% | 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.