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 | P21 (4) | 8.556 | 10.290 | 10.118 | 90.00 | 104.31 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.524 | 9.563 | 9.929 | 90.00 | 102.69 | 90.00 | -563.659 eV | 1.70% | Download CIF |
| MACE-OFF | P21 (4) | 8.384 | 10.121 | 9.876 | 90.00 | 102.31 | 90.00 | -64187.977 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21 (4) | 8.538 | 10.199 | 10.098 | 90.00 | 104.11 | 90.00 | -562.411 eV | 0.24% | Download CIF |
| GAFF+MACE | P21 (4) | 8.490 | 9.630 | 9.867 | 90.00 | 101.58 | 90.00 | -563.619 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.271 | 10.038 | 9.841 | 90.00 | 100.46 | 90.00 | -64187.880 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P21 (4) | 8.436 | 10.045 | 10.112 | 90.00 | 101.57 | 90.00 | -562.375 eV | 0.90% | 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.