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) | 11.060 | 9.650 | 13.059 | 90.00 | 119.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.590 | 9.595 | 12.013 | 90.00 | 118.18 | 90.00 | -769.592 eV | 2.24% | Download CIF |
| MACE-OFF | P21/c (14) | 10.668 | 9.692 | 12.181 | 90.00 | 118.62 | 90.00 | -91259.889 kJ/mol | 1.84% | Download CIF |
| UMA Best | P21/c (14) | 11.001 | 9.563 | 12.786 | 90.00 | 119.13 | 90.00 | -764.760 eV | 0.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.551 | 9.655 | 12.334 | 90.00 | 120.26 | 90.00 | -769.639 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.625 | 9.850 | 12.237 | 90.00 | 119.72 | 90.00 | -91259.905 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.761 | 9.995 | 12.676 | 90.00 | 119.89 | 90.00 | -764.612 eV | 1.59% | 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.