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) | 7.031 | 41.153 | 8.338 | 90.00 | 118.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.817 | 41.369 | 8.391 | 90.00 | 117.15 | 90.00 | -1423.449 eV | 0.78% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.029 | 40.987 | 8.300 | 90.00 | 118.15 | 90.00 | -178413.858 kJ/mol | 0.16% | Download CIF |
| UMA | P21/c (14) | 7.187 | 41.143 | 8.356 | 90.00 | 118.68 | 90.00 | -1417.582 eV | 0.47% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.946 | 40.802 | 8.412 | 90.00 | 117.43 | 90.00 | -1422.522 eV | 0.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.042 | 40.589 | 8.182 | 90.00 | 117.35 | 90.00 | -178413.831 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.130 | 41.039 | 8.421 | 90.00 | 117.87 | 90.00 | -1417.600 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.