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 | C2/c (15) | 18.500 | 8.272 | 17.224 | 90.00 | 101.38 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.439 | 7.937 | 16.950 | 90.00 | 103.50 | 90.00 | -1654.597 eV | 1.19% | Download CIF |
| MACE-OFF | C2/c (15) | 18.330 | 8.075 | 17.108 | 90.00 | 102.27 | 90.00 | -174668.621 kJ/mol | 0.74% | Download CIF |
| UMA Best | C2/c (15) | 18.504 | 8.273 | 17.228 | 90.00 | 101.38 | 90.00 | -1652.911 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.406 | 8.046 | 17.021 | 90.00 | 101.74 | 90.00 | -1654.412 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.661 | 8.328 | 17.164 | 90.00 | 109.15 | 90.00 | -174668.172 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.018 | 8.591 | 17.296 | 90.00 | 112.56 | 90.00 | -1652.598 eV | 3.11% | 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.