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) | 16.537 | 17.109 | 12.074 | 90.00 | 95.48 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 16.528 | 17.061 | 11.687 | 90.00 | 95.74 | 90.00 | -2261.551 eV | 0.61% | Download CIF |
| MACE-OFF | C2/c (15) | 15.679 | 16.962 | 12.007 | 90.00 | 96.68 | 90.00 | -269349.739 kJ/mol | 1.21% | Download CIF |
| UMA | C2/c (15) | 16.214 | 17.030 | 12.097 | 90.00 | 95.37 | 90.00 | -2250.694 eV | 0.44% | Download CIF |
| GAFF+MACE | C2/c (15) | 16.844 | 16.933 | 11.613 | 90.00 | 97.30 | 90.00 | -2261.541 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 15.763 | 17.066 | 11.877 | 90.00 | 96.51 | 90.00 | -269349.581 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 16.411 | 17.113 | 11.902 | 90.00 | 96.07 | 90.00 | -2250.269 eV | 0.42% | 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.