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) | 7.093 | 8.203 | 10.053 | 66.61 | 88.82 | 77.39 | - | - | Download CIF |
| MACE | P-1 (2) | 6.657 | 8.191 | 10.184 | 66.38 | 82.25 | 81.22 | -349.551 eV | 2.25% | Download CIF |
| MACE-OFF | P-1 (2) | 7.050 | 8.144 | 9.977 | 66.68 | 88.83 | 77.51 | -47310.082 kJ/mol | 0.36% | Download CIF |
| UMA Best | P-1 (2) | 7.115 | 8.238 | 10.074 | 66.66 | 88.94 | 77.53 | -347.827 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.615 | 8.291 | 10.101 | 67.52 | 80.89 | 81.20 | -349.556 eV | 2.56% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.997 | 8.138 | 10.023 | 66.13 | 80.52 | 77.60 | -47310.062 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.019 | 8.556 | 10.128 | 65.58 | 79.83 | 77.94 | -347.790 eV | 2.00% | 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.