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) | 10.926 | 18.380 | 10.345 | 90.00 | 108.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.489 | 17.631 | 10.437 | 90.00 | 108.44 | 90.00 | -1292.476 eV | 1.53% | Download CIF |
| MACE-OFF | P21/c (14) | 10.242 | 17.779 | 10.221 | 90.00 | 106.93 | 90.00 | -137451.834 kJ/mol | 1.89% | Download CIF |
| UMA Best | P21/c (14) | 10.784 | 18.199 | 10.268 | 90.00 | 107.18 | 90.00 | -1289.058 eV | 0.58% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.493 | 17.639 | 10.422 | 90.00 | 108.34 | 90.00 | -1292.470 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.407 | 17.854 | 10.034 | 90.00 | 106.49 | 90.00 | -137451.717 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.632 | 18.163 | 10.146 | 90.00 | 106.72 | 90.00 | -1289.057 eV | 1.08% | 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.