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) | 14.122 | 8.560 | 17.710 | 90.00 | 103.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.973 | 8.512 | 17.580 | 90.00 | 103.61 | 90.00 | -1333.683 eV | 0.41% | Download CIF |
| MACE-OFF | P21/c (14) | 14.112 | 8.235 | 17.598 | 90.00 | 108.97 | 90.00 | -159187.391 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 14.127 | 8.562 | 17.717 | 90.00 | 103.78 | 90.00 | -1330.249 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.903 | 8.315 | 17.611 | 90.00 | 105.43 | 90.00 | -1333.755 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.131 | 8.259 | 17.535 | 90.00 | 110.23 | 90.00 | -159187.221 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.203 | 8.334 | 17.744 | 90.00 | 108.38 | 90.00 | -1330.210 eV | 1.00% | 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.