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) | 8.727 | 22.441 | 7.295 | 90.00 | 91.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.591 | 22.217 | 7.301 | 90.00 | 91.64 | 90.00 | -1035.246 eV | 0.47% | Download CIF |
| MACE-OFF | P21/c (14) | 8.508 | 22.276 | 7.320 | 90.00 | 92.49 | 90.00 | -118426.475 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21/c (14) | 8.720 | 22.446 | 7.295 | 90.00 | 91.97 | 90.00 | -1030.095 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.763 | 21.883 | 7.199 | 90.00 | 92.96 | 90.00 | -1035.468 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.509 | 22.139 | 7.345 | 90.00 | 91.88 | 90.00 | -118426.507 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.789 | 22.506 | 7.354 | 90.00 | 90.30 | 90.00 | -1030.058 eV | 0.46% | 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.