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) | 8.351 | 16.531 | 22.755 | 90.00 | 94.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.133 | 16.527 | 22.749 | 90.00 | 94.03 | 90.00 | -2068.175 eV | 0.46% | Download CIF |
| MACE-OFF | P21/c (14) | 8.164 | 16.204 | 22.381 | 90.00 | 93.11 | 90.00 | -218789.488 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 8.352 | 16.533 | 22.760 | 90.00 | 94.25 | 90.00 | -2060.651 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.959 | 17.001 | 22.381 | 90.00 | 93.27 | 90.00 | -2067.881 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.103 | 16.719 | 22.026 | 90.00 | 93.17 | 90.00 | -218789.076 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.265 | 16.616 | 22.708 | 90.00 | 93.90 | 90.00 | -2060.166 eV | 0.32% | 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.