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 | P65 (170) | 10.645 | 10.645 | 35.340 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P65 (170) | 10.365 | 10.365 | 34.779 | 90.00 | 90.00 | 120.00 | -2405.919 eV | 1.14% | Download CIF |
| MACE-OFF | P65 (170) | 10.429 | 10.429 | 34.683 | 90.00 | 90.00 | 120.00 | -247610.349 kJ/mol | 0.98% | Download CIF |
| UMA Best | P65 (170) | 10.646 | 10.646 | 35.348 | 90.00 | 90.00 | 120.00 | -2389.837 eV | 0.01% | Download CIF |
| GAFF+MACE | P65 (170) | 10.408 | 10.408 | 34.834 | 90.00 | 90.00 | 120.00 | -2406.078 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P65 (170) | 10.548 | 10.548 | 34.759 | 90.00 | 90.00 | 120.00 | -247610.109 kJ/mol | 0.58% | Download CIF |
| GAFF+UMA | P65 (170) | 10.741 | 10.741 | 35.271 | 90.00 | 90.00 | 120.00 | -2389.635 eV | 0.33% | 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.