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) | 5.329 | 10.722 | 8.942 | 90.00 | 99.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.624 | 11.034 | 8.050 | 90.00 | 96.83 | 90.00 | -313.176 eV | 3.28% | Download CIF |
| MACE-OFF | P21/c (14) | 5.245 | 10.301 | 8.733 | 90.00 | 99.85 | 90.00 | -52394.282 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 5.296 | 10.689 | 8.899 | 90.00 | 98.64 | 90.00 | -313.093 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.620 | 10.970 | 8.064 | 90.00 | 98.01 | 90.00 | -313.167 eV | 3.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.417 | 10.227 | 8.480 | 90.00 | 100.09 | 90.00 | -52394.269 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.399 | 10.657 | 8.683 | 90.00 | 98.35 | 90.00 | -313.085 eV | 0.87% | 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.