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) | 19.774 | 4.983 | 23.405 | 90.00 | 123.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.842 | 4.789 | 23.022 | 90.00 | 123.70 | 90.00 | -1418.290 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 19.363 | 4.946 | 23.097 | 90.00 | 123.49 | 90.00 | -113820.681 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 19.807 | 4.988 | 23.432 | 90.00 | 123.38 | 90.00 | -1415.022 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 20.207 | 4.862 | 23.050 | 90.00 | 124.72 | 90.00 | -1417.909 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.908 | 4.946 | 23.095 | 90.00 | 124.54 | 90.00 | -113820.426 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.246 | 5.013 | 23.351 | 90.00 | 124.57 | 90.00 | -1414.677 eV | 0.65% | 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.