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/c (14) | 3.915 | 12.009 | 10.271 | 90.00 | 95.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.920 | 12.213 | 9.987 | 90.00 | 98.03 | 90.00 | -310.850 eV | 1.00% | Download CIF |
| MACE-OFF | P21/c (14) | 3.651 | 12.238 | 10.115 | 90.00 | 93.56 | 90.00 | -41149.081 kJ/mol | 1.87% | Download CIF |
| UMA Best | P21/c (14) | 3.917 | 12.023 | 10.277 | 90.00 | 95.41 | 90.00 | -310.871 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.024 | 12.436 | 9.555 | 90.00 | 97.55 | 90.00 | -310.862 eV | 2.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.653 | 12.334 | 9.981 | 90.00 | 93.90 | 90.00 | -41149.089 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.847 | 11.945 | 10.006 | 90.00 | 94.20 | 90.00 | -310.938 eV | 0.93% | 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.