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 | P-1 (2) | 6.266 | 6.481 | 12.301 | 94.78 | 97.71 | 116.12 | - | - | Download CIF |
| MACE | P-1 (2) | 5.929 | 6.109 | 11.591 | 94.50 | 97.10 | 115.24 | -304.864 eV | 2.98% | Download CIF |
| MACE-OFF | P-1 (2) | 6.180 | 6.399 | 12.020 | 95.10 | 97.70 | 116.29 | -33237.588 kJ/mol | 0.87% | Download CIF |
| UMA Best | P-1 (2) | 6.239 | 6.455 | 12.256 | 94.81 | 97.70 | 116.09 | -302.733 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.946 | 6.104 | 11.593 | 94.36 | 97.13 | 115.37 | -304.849 eV | 2.94% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.200 | 6.328 | 11.991 | 94.23 | 97.94 | 116.57 | -33237.569 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.264 | 6.413 | 12.257 | 94.17 | 97.62 | 116.19 | -302.696 eV | 0.31% | 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.