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) | 6.416 | 10.579 | 16.289 | 90.00 | 105.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.183 | 9.786 | 15.693 | 90.00 | 102.04 | 90.00 | -697.538 eV | 2.77% | Download CIF |
| MACE-OFF | P21/c (14) | 6.291 | 10.159 | 16.006 | 90.00 | 106.40 | 90.00 | -80673.164 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 6.418 | 10.582 | 16.297 | 90.00 | 105.28 | 90.00 | -691.524 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.272 | 9.801 | 16.160 | 90.00 | 103.73 | 90.00 | -696.990 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.339 | 9.846 | 16.326 | 90.00 | 106.17 | 90.00 | -80673.154 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.419 | 10.045 | 16.780 | 90.00 | 105.03 | 90.00 | -691.363 eV | 1.38% | 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.