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) | 11.951 | 7.561 | 20.015 | 90.00 | 99.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.658 | 7.406 | 19.683 | 90.00 | 98.30 | 90.00 | -1148.923 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 11.772 | 7.349 | 19.566 | 90.00 | 98.97 | 90.00 | -140995.917 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 11.893 | 7.468 | 19.938 | 90.00 | 99.06 | 90.00 | -1145.913 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.622 | 7.226 | 20.092 | 90.00 | 98.16 | 90.00 | -1148.905 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.709 | 7.238 | 19.665 | 90.00 | 98.62 | 90.00 | -140995.908 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.799 | 7.281 | 20.484 | 90.00 | 97.58 | 90.00 | -1145.724 eV | 1.42% | 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.