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) | 12.003 | 7.965 | 12.208 | 90.00 | 106.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.587 | 8.010 | 11.554 | 90.00 | 108.08 | 90.00 | -744.495 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 12.100 | 7.932 | 11.938 | 90.00 | 109.02 | 90.00 | -98830.697 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 12.012 | 7.977 | 12.232 | 90.00 | 106.31 | 90.00 | -741.295 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.640 | 7.991 | 11.460 | 90.00 | 108.19 | 90.00 | -744.472 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.086 | 8.024 | 11.915 | 90.00 | 110.00 | 90.00 | -98830.689 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.686 | 8.188 | 12.263 | 90.00 | 105.13 | 90.00 | -741.066 eV | 1.09% | 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.