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) | 7.707 | 20.130 | 12.834 | 90.00 | 103.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.684 | 19.837 | 12.647 | 90.00 | 103.32 | 90.00 | -1360.503 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 7.510 | 19.862 | 12.710 | 90.00 | 104.12 | 90.00 | -143046.600 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 7.710 | 20.135 | 12.837 | 90.00 | 103.03 | 90.00 | -1359.647 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.772 | 19.712 | 12.614 | 90.00 | 104.36 | 90.00 | -1360.528 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.519 | 19.908 | 12.628 | 90.00 | 104.09 | 90.00 | -143046.599 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.838 | 20.303 | 12.605 | 90.00 | 102.63 | 90.00 | -1359.531 eV | 0.76% | 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.