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) | 7.500 | 13.835 | 12.279 | 90.00 | 108.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.228 | 13.992 | 12.036 | 90.00 | 108.78 | 90.00 | -817.094 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 7.100 | 13.609 | 12.517 | 90.00 | 109.45 | 90.00 | -107504.454 kJ/mol | 1.60% | Download CIF |
| UMA Best | P21/c (14) | 7.503 | 13.882 | 12.339 | 90.00 | 108.17 | 90.00 | -813.243 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.447 | 13.851 | 12.007 | 90.00 | 110.08 | 90.00 | -816.992 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.251 | 13.500 | 12.405 | 90.00 | 110.29 | 90.00 | -107504.419 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.634 | 14.004 | 12.141 | 90.00 | 110.66 | 90.00 | -813.423 eV | 0.92% | 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.