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 | P212121 (19) | 8.593 | 13.399 | 19.140 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.128 | 13.367 | 18.557 | 90.00 | 90.00 | 90.00 | -1451.858 eV | 1.45% | Download CIF |
| MACE-OFF | P212121 (19) | 8.255 | 13.248 | 18.490 | 90.00 | 90.00 | 90.00 | -156354.832 kJ/mol | 1.41% | Download CIF |
| UMA Best | P212121 (19) | 8.530 | 13.388 | 18.987 | 90.00 | 90.00 | 90.00 | -1445.946 eV | 0.27% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.222 | 13.160 | 18.838 | 90.00 | 90.00 | 90.00 | -1451.718 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.194 | 13.180 | 18.816 | 90.00 | 90.00 | 90.00 | -156354.810 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.402 | 13.270 | 18.995 | 90.00 | 90.00 | 90.00 | -1445.869 eV | 0.66% | 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.