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) | 9.623 | 13.320 | 15.805 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.357 | 13.618 | 15.390 | 90.00 | 90.00 | 90.00 | -1358.497 eV | 1.27% | Download CIF |
| MACE-OFF | P212121 (19) | 9.536 | 12.980 | 15.225 | 90.00 | 90.00 | 90.00 | -159728.660 kJ/mol | 1.19% | Download CIF |
| UMA Best | P212121 (19) | 9.600 | 13.303 | 15.636 | 90.00 | 90.00 | 90.00 | -1353.044 eV | 0.24% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.516 | 13.093 | 15.520 | 90.00 | 90.00 | 90.00 | -1358.255 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.462 | 12.944 | 15.281 | 90.00 | 90.00 | 90.00 | -159728.650 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.486 | 13.259 | 15.669 | 90.00 | 90.00 | 90.00 | -1352.966 eV | 0.46% | 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.