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) | 9.259 | 12.501 | 5.747 | 90.00 | 92.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.816 | 13.097 | 6.135 | 90.00 | 92.08 | 90.00 | -395.387 eV | 2.75% | Download CIF |
| MACE-OFF | P21/c (14) | 10.195 | 12.384 | 5.959 | 90.00 | 92.15 | 90.00 | -81960.858 kJ/mol | 2.49% | Download CIF |
| UMA Best | P21/c (14) | 9.399 | 12.698 | 5.871 | 90.00 | 92.75 | 90.00 | -390.576 eV | 0.90% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.772 | 13.084 | 6.182 | 90.00 | 96.03 | 90.00 | -395.374 eV | 3.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.529 | 12.396 | 5.994 | 90.00 | 98.76 | 90.00 | -81960.742 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.472 | 12.818 | 6.001 | 90.00 | 97.04 | 90.00 | -390.592 eV | 1.97% | 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.