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 | P-1 (2) | 7.740 | 9.288 | 14.911 | 98.41 | 103.95 | 97.04 | - | - | Download CIF |
| MACE | P-1 (2) | 7.658 | 9.054 | 14.590 | 100.31 | 101.54 | 96.47 | -649.057 eV | 1.41% | Download CIF |
| MACE-OFF | P-1 (2) | 7.691 | 8.899 | 14.776 | 99.52 | 104.97 | 95.40 | -71687.546 kJ/mol | 1.30% | Download CIF |
| UMA Best | P-1 (2) | 7.722 | 9.258 | 14.862 | 98.43 | 103.91 | 96.92 | -646.647 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.756 | 8.796 | 14.825 | 101.84 | 100.36 | 96.76 | -649.098 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.657 | 8.923 | 14.559 | 98.34 | 104.69 | 95.66 | -71687.524 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.721 | 9.250 | 14.829 | 98.26 | 103.87 | 96.96 | -646.648 eV | 0.23% | 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.