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 | P1 (1) | 6.845 | 13.460 | 13.898 | 116.65 | 96.04 | 102.42 | - | - | Download CIF |
| MACE | P1 (1) | 6.656 | 12.825 | 13.683 | 113.38 | 99.82 | 102.12 | -729.492 eV | 2.18% | Download CIF |
| MACE-OFF | P1 (1) | 6.591 | 13.176 | 13.448 | 115.52 | 94.07 | 103.73 | -85239.983 kJ/mol | 1.92% | Download CIF |
| UMA Best | P1 (1) | 6.802 | 13.425 | 13.874 | 116.63 | 95.90 | 102.44 | -724.100 eV | 0.19% | Download CIF |
| GAFF+MACE | P1 (1) | 6.658 | 12.691 | 13.597 | 112.15 | 98.63 | 102.69 | -729.495 eV | 2.45% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.664 | 12.845 | 13.472 | 114.15 | 95.33 | 103.28 | -85239.976 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P1 (1) | 6.831 | 13.089 | 13.810 | 114.52 | 96.17 | 102.81 | -724.083 eV | 0.84% | 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.