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) | 9.905 | 11.840 | 8.521 | 90.00 | 100.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.724 | 11.242 | 8.251 | 90.00 | 99.00 | 90.00 | -643.033 eV | 1.80% | Download CIF |
| MACE-OFF | P21/c (14) | 8.973 | 10.971 | 6.225 | 90.00 | 92.95 | 90.00 | -55594.333 kJ/mol | 7.97% | Download CIF |
| UMA Best | P21/c (14) | 9.893 | 11.797 | 8.512 | 90.00 | 100.31 | 90.00 | -640.818 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.676 | 11.354 | 8.218 | 90.00 | 98.28 | 90.00 | -642.987 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.631 | 11.503 | 8.192 | 90.00 | 97.63 | 90.00 | -56641.819 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.829 | 11.499 | 8.403 | 90.00 | 99.42 | 90.00 | -640.792 eV | 0.93% | 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.