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 (4) | 6.524 | 12.741 | 10.437 | 90.00 | 97.86 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.334 | 12.611 | 9.966 | 90.00 | 98.28 | 90.00 | -582.865 eV | 1.45% | Download CIF |
| MACE-OFF | P21 (4) | 6.312 | 12.543 | 10.047 | 90.00 | 96.90 | 90.00 | -76701.344 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21 (4) | 6.493 | 12.680 | 10.384 | 90.00 | 98.00 | 90.00 | -579.789 eV | 0.26% | Download CIF |
| GAFF+MACE | P21 (4) | 6.172 | 13.452 | 9.834 | 90.00 | 100.26 | 90.00 | -582.202 eV | 3.02% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.366 | 13.218 | 9.683 | 90.00 | 101.67 | 90.00 | -76700.874 kJ/mol | 2.58% | Download CIF |
| GAFF+UMA | P21 (4) | 6.565 | 13.442 | 9.922 | 90.00 | 101.54 | 90.00 | -578.984 eV | 2.18% | 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.