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) | 7.255 | 7.574 | 7.933 | 70.90 | 62.80 | 66.75 | - | - | Download CIF |
| MACE | P-1 (2) | 7.376 | 7.460 | 7.808 | 117.82 | 106.96 | 92.56 | -224.685 eV | 11.62% | Download CIF |
| MACE-OFF Best | P-1 (2) | 7.317 | 7.604 | 8.000 | 70.90 | 63.21 | 66.09 | -32695.837 kJ/mol | 0.45% | Download CIF |
| UMA | P-1 (2) | 7.263 | 7.593 | 7.942 | 88.05 | 62.80 | 66.75 | -223.040 eV | 1.67% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.133 | 7.368 | 7.791 | 72.66 | 67.30 | 88.82 | -224.720 eV | 3.66% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.427 | 7.541 | 7.586 | 74.27 | 67.79 | 65.69 | -32695.808 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.387 | 7.594 | 7.595 | 74.66 | 69.95 | 68.03 | -222.969 eV | 2.18% | 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.