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) | 19.104 | 7.545 | 10.246 | 90.00 | 90.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.215 | 7.268 | 9.947 | 90.00 | 93.28 | 90.00 | -1003.777 eV | 2.17% | Download CIF |
| MACE-OFF | P21/c (14) | 18.646 | 7.328 | 9.832 | 90.00 | 90.23 | 90.00 | -104245.414 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 19.112 | 7.548 | 10.249 | 90.00 | 90.02 | 90.00 | -999.828 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.197 | 7.333 | 9.964 | 90.00 | 93.12 | 90.00 | -1003.798 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.527 | 7.275 | 9.786 | 90.00 | 90.34 | 90.00 | -104245.479 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.983 | 7.545 | 10.256 | 90.00 | 91.03 | 90.00 | -999.724 eV | 0.22% | 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.