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) | 8.880 | 15.072 | 19.778 | 90.00 | 91.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.847 | 14.900 | 18.862 | 90.00 | 90.93 | 90.00 | -1673.442 eV | 1.12% | Download CIF |
| MACE-OFF | P21/c (14) | 8.758 | 14.846 | 18.849 | 90.00 | 92.15 | 90.00 | -181021.518 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 8.851 | 15.176 | 19.589 | 90.00 | 91.82 | 90.00 | -1664.308 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.862 | 14.874 | 18.892 | 90.00 | 90.78 | 90.00 | -1673.439 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.793 | 14.878 | 18.920 | 90.00 | 90.91 | 90.00 | -181021.435 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.839 | 14.885 | 19.435 | 90.00 | 91.10 | 90.00 | -1664.215 eV | 0.65% | 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.