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) | 9.681 | 15.561 | 12.159 | 90.00 | 123.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.263 | 15.107 | 11.931 | 90.00 | 123.52 | 90.00 | -1029.973 eV | 1.54% | Download CIF |
| MACE-OFF | P21/c (14) | 9.613 | 15.265 | 12.050 | 90.00 | 123.73 | 90.00 | -118598.314 kJ/mol | 0.58% | Download CIF |
| UMA Best | P21/c (14) | 9.670 | 15.493 | 12.183 | 90.00 | 123.90 | 90.00 | -1025.131 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.252 | 15.092 | 11.958 | 90.00 | 123.96 | 90.00 | -1029.993 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.582 | 15.040 | 11.833 | 90.00 | 122.79 | 90.00 | -118598.345 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.741 | 15.399 | 11.991 | 90.00 | 122.93 | 90.00 | -1024.987 eV | 0.58% | 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.