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 | P21 (4) | 7.425 | 6.770 | 16.333 | 90.00 | 102.13 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.097 | 6.715 | 15.642 | 90.00 | 102.76 | 90.00 | -524.442 eV | 1.64% | Download CIF |
| MACE-OFF | P21 (4) | 7.305 | 6.646 | 15.983 | 90.00 | 101.52 | 90.00 | -65418.859 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21 (4) | 7.395 | 6.727 | 16.276 | 90.00 | 102.18 | 90.00 | -523.206 eV | 0.24% | Download CIF |
| GAFF+MACE | P21 (4) | 7.015 | 6.835 | 15.538 | 90.00 | 102.70 | 90.00 | -524.449 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.263 | 6.483 | 16.141 | 90.00 | 101.69 | 90.00 | -65418.847 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21 (4) | 7.309 | 6.548 | 16.648 | 90.00 | 101.98 | 90.00 | -523.178 eV | 1.14% | 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.