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) | 11.503 | 7.757 | 12.737 | 90.00 | 111.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.812 | 7.017 | 12.935 | 90.00 | 111.88 | 90.00 | -696.489 eV | 2.37% | Download CIF |
| MACE-OFF | P21/c (14) | 11.262 | 7.663 | 12.372 | 90.00 | 110.75 | 90.00 | -85106.930 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 11.508 | 7.760 | 12.739 | 90.00 | 111.02 | 90.00 | -692.518 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.650 | 6.999 | 13.034 | 90.00 | 110.11 | 90.00 | -696.482 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.094 | 7.677 | 12.395 | 90.00 | 109.96 | 90.00 | -85106.935 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.315 | 7.662 | 12.758 | 90.00 | 109.47 | 90.00 | -692.527 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.