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) | 62.025 | 5.377 | 8.245 | 90.00 | 92.46 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 63.098 | 5.291 | 7.989 | 90.00 | 92.52 | 90.00 | -1905.999 eV | 1.08% | Download CIF |
| MACE-OFF | C2/c (15) | 60.659 | 5.196 | 7.919 | 90.00 | 94.50 | 90.00 | -188047.529 kJ/mol | 1.78% | Download CIF |
| UMA Best | C2/c (15) | 62.120 | 5.323 | 8.107 | 90.00 | 93.29 | 90.00 | -1899.399 eV | 0.55% | Download CIF |
| GAFF+MACE | C2/c (15) | 63.149 | 5.319 | 7.885 | 90.00 | 92.40 | 90.00 | -1905.862 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 61.136 | 5.153 | 7.950 | 90.00 | 94.84 | 90.00 | -188047.458 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | C2/c (15) | 62.009 | 5.244 | 8.269 | 90.00 | 93.53 | 90.00 | -1899.309 eV | 0.56% | 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.