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) | 26.986 | 14.373 | 15.419 | 90.00 | 97.24 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 26.189 | 13.795 | 14.870 | 90.00 | 98.29 | 90.00 | -3676.312 eV | 1.85% | Download CIF |
| MACE-OFF | C2/c (15) | 26.313 | 14.017 | 15.044 | 90.00 | 97.65 | 90.00 | -533741.382 kJ/mol | 1.27% | Download CIF |
| UMA | C2/c (15) | 27.053 | 14.472 | 15.502 | 90.00 | 97.54 | 90.00 | -3635.864 eV | 0.27% | Download CIF |
| GAFF+MACE | C2/c (15) | 26.108 | 13.166 | 14.995 | 90.00 | 99.37 | 90.00 | -3680.129 eV | 2.60% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.994 | 13.939 | 15.128 | 90.00 | 96.51 | 90.00 | -533741.723 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 26.908 | 14.467 | 15.521 | 90.00 | 97.26 | 90.00 | -3635.413 eV | 0.27% | 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.