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) | 17.623 | 12.027 | 11.407 | 90.00 | 91.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.563 | 11.952 | 11.413 | 90.00 | 91.80 | 90.00 | -1693.493 eV | 0.18% | Download CIF |
| MACE-OFF | P21/c (14) | 17.339 | 12.004 | 11.268 | 90.00 | 92.34 | 90.00 | -170790.319 kJ/mol | 0.54% | Download CIF |
| UMA Best | P21/c (14) | 17.624 | 12.029 | 11.408 | 90.00 | 91.96 | 90.00 | -1686.170 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.224 | 12.007 | 11.506 | 90.00 | 90.56 | 90.00 | -1693.459 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.701 | 12.128 | 11.344 | 90.00 | 91.03 | 90.00 | -170790.395 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.087 | 12.205 | 11.488 | 90.00 | 90.92 | 90.00 | -1685.901 eV | 0.97% | 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.