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) | 13.067 | 8.271 | 10.634 | 90.00 | 102.73 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.602 | 8.403 | 10.498 | 90.00 | 102.44 | 90.00 | -709.747 eV | 1.10% | Download CIF |
| MACE-OFF | C2/c (15) | 13.087 | 8.263 | 10.294 | 90.00 | 103.21 | 90.00 | -95015.473 kJ/mol | 0.62% | Download CIF |
| UMA Best | C2/c (15) | 13.081 | 8.270 | 10.648 | 90.00 | 102.89 | 90.00 | -708.045 eV | 0.06% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.399 | 8.519 | 10.517 | 90.00 | 101.92 | 90.00 | -354.879 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.041 | 8.117 | 10.436 | 90.00 | 102.60 | 90.00 | -47507.732 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.012 | 7.870 | 10.887 | 90.00 | 103.17 | 90.00 | -353.980 eV | 1.32% | 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.