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) | 11.011 | 13.176 | 18.666 | 90.00 | 122.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.723 | 13.216 | 18.286 | 90.00 | 121.71 | 90.00 | -1516.477 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 10.849 | 13.064 | 18.307 | 90.00 | 122.39 | 90.00 | -180959.630 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 11.014 | 13.181 | 18.670 | 90.00 | 122.25 | 90.00 | -1511.506 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.740 | 13.193 | 18.509 | 90.00 | 122.77 | 90.00 | -1516.491 eV | 0.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.859 | 13.141 | 18.422 | 90.00 | 123.42 | 90.00 | -180959.620 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.029 | 13.303 | 18.650 | 90.00 | 123.25 | 90.00 | -1511.409 eV | 0.29% | 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.