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) | 10.443 | 21.802 | 15.328 | 90.00 | 117.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.450 | 21.349 | 15.218 | 90.00 | 115.88 | 90.00 | -2008.809 eV | 0.62% | Download CIF |
| MACE-OFF | P21/c (14) | 10.039 | 21.693 | 15.221 | 90.00 | 118.56 | 90.00 | -251397.509 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 10.429 | 21.807 | 15.353 | 90.00 | 117.29 | 90.00 | -2000.874 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.483 | 21.209 | 15.192 | 90.00 | 115.81 | 90.00 | -2008.851 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.165 | 21.447 | 15.129 | 90.00 | 117.97 | 90.00 | -251397.386 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.498 | 21.540 | 15.406 | 90.00 | 116.73 | 90.00 | -2000.935 eV | 0.44% | 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.