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 | C2/c (15) | 65.292 | 3.955 | 31.442 | 90.00 | 104.83 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 63.927 | 4.014 | 31.576 | 90.00 | 105.30 | 90.00 | -5477.481 eV | 0.71% | Download CIF |
| MACE-OFF | C2/c (15) | 64.573 | 3.839 | 31.329 | 90.00 | 105.59 | 90.00 | -599021.626 kJ/mol | 0.80% | Download CIF |
| UMA Best | C2/c (15) | 65.090 | 3.991 | 31.544 | 90.00 | 104.86 | 90.00 | -5459.858 eV | 0.26% | Download CIF |
| GAFF+MACE | C2/c (15) | 65.175 | 3.965 | 31.399 | 90.00 | 108.17 | 90.00 | -5477.639 eV | 0.40% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 64.936 | 3.847 | 30.917 | 90.00 | 106.26 | 90.00 | -599020.871 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | C2/c (15) | 65.954 | 3.985 | 31.419 | 90.00 | 107.18 | 90.00 | -5458.996 eV | 0.52% | 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.