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) | 7.039 | 9.206 | 10.801 | 68.13 | 81.28 | 71.80 | - | - | Download CIF |
| MACE | P-1 (2) | 7.231 | 9.228 | 10.671 | 69.41 | 81.22 | 71.53 | -417.783 eV | 0.84% | Download CIF |
| MACE-OFF Best | P-1 (2) | 7.017 | 9.199 | 10.795 | 67.90 | 81.18 | 71.78 | -58499.166 kJ/mol | 0.11% | Download CIF |
| UMA | P-1 (2) | 7.137 | 9.240 | 10.858 | 68.65 | 81.56 | 71.73 | -415.798 eV | 0.46% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.394 | 8.780 | 10.006 | 91.78 | 106.49 | 111.51 | -417.900 eV | 13.41% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.982 | 9.525 | 10.378 | 70.80 | 84.86 | 69.81 | -58499.118 kJ/mol | 2.13% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.390 | 9.844 | 10.191 | 101.89 | 95.67 | 111.60 | -415.686 eV | 11.07% | 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.