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) | 11.798 | 7.532 | 22.157 | 90.00 | 115.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.349 | 7.128 | 22.173 | 90.00 | 115.86 | 90.00 | -1165.691 eV | 1.56% | Download CIF |
| MACE-OFF | P21/c (14) | 11.564 | 7.385 | 21.522 | 90.00 | 115.81 | 90.00 | -128893.425 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 11.733 | 7.493 | 21.935 | 90.00 | 115.14 | 90.00 | -1160.657 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.411 | 7.141 | 22.028 | 90.00 | 115.05 | 90.00 | -1165.546 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.633 | 7.248 | 21.452 | 90.00 | 115.94 | 90.00 | -128893.443 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.727 | 7.393 | 21.833 | 90.00 | 115.31 | 90.00 | -1161.187 eV | 0.69% | 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.