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) | 7.455 | 18.085 | 11.040 | 90.00 | 115.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.437 | 16.438 | 11.912 | 90.00 | 111.42 | 90.00 | -832.759 eV | 3.27% | Download CIF |
| MACE-OFF | P21/c (14) | 6.831 | 18.018 | 11.110 | 90.00 | 113.55 | 90.00 | -137330.703 kJ/mol | 1.77% | Download CIF |
| UMA Best | P21/c (14) | 7.457 | 18.089 | 11.042 | 90.00 | 115.73 | 90.00 | -830.858 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.420 | 15.653 | 12.617 | 90.00 | 111.86 | 90.00 | -832.891 eV | 5.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.353 | 18.262 | 10.712 | 90.00 | 113.17 | 90.00 | -137698.521 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.455 | 18.109 | 11.045 | 90.00 | 115.68 | 90.00 | -830.857 eV | 0.03% | 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.