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) | 10.312 | 10.334 | 7.339 | 90.00 | 102.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.349 | 10.332 | 7.141 | 90.00 | 99.08 | 90.00 | -515.585 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 10.259 | 10.273 | 7.182 | 90.00 | 102.56 | 90.00 | -75593.369 kJ/mol | 0.57% | Download CIF |
| UMA Best | P21/c (14) | 10.357 | 10.396 | 7.376 | 90.00 | 102.09 | 90.00 | -512.704 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.420 | 10.331 | 7.094 | 90.00 | 98.19 | 90.00 | -515.595 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.170 | 10.532 | 7.122 | 90.00 | 101.43 | 90.00 | -75593.276 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.383 | 10.743 | 7.349 | 90.00 | 100.27 | 90.00 | -512.538 eV | 0.98% | 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.