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 | C2/c (15) | 24.094 | 5.625 | 19.521 | 90.00 | 113.46 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 23.420 | 5.600 | 19.273 | 90.00 | 112.52 | 90.00 | -1608.947 eV | 0.84% | Download CIF |
| MACE-OFF | C2/c (15) | 23.487 | 5.395 | 19.000 | 90.00 | 113.81 | 90.00 | -190825.485 kJ/mol | 1.58% | Download CIF |
| UMA Best | C2/c (15) | 24.103 | 5.626 | 19.524 | 90.00 | 113.46 | 90.00 | -1603.666 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 23.040 | 5.630 | 19.278 | 90.00 | 112.38 | 90.00 | -1608.939 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.417 | 5.385 | 19.135 | 90.00 | 114.16 | 90.00 | -190825.473 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.746 | 5.478 | 19.751 | 90.00 | 113.65 | 90.00 | -1603.606 eV | 0.89% | 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.