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/c (14) | 8.697 | 11.564 | 12.069 | 90.00 | 124.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.579 | 11.416 | 11.936 | 90.00 | 123.73 | 90.00 | -672.259 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 8.813 | 11.135 | 11.937 | 90.00 | 123.57 | 90.00 | -97063.254 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 8.709 | 11.574 | 12.081 | 90.00 | 124.00 | 90.00 | -669.445 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.216 | 13.962 | 11.380 | 90.00 | 117.45 | 90.00 | -671.859 eV | 7.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.531 | 14.330 | 10.050 | 90.00 | 109.66 | 90.00 | -97062.951 kJ/mol | 10.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.305 | 14.379 | 11.017 | 90.00 | 114.56 | 90.00 | -669.246 eV | 9.06% | 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.