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 (5) | 8.792 | 6.279 | 19.070 | 90.00 | 91.42 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 8.644 | 6.192 | 18.767 | 90.00 | 91.08 | 90.00 | -723.029 eV | 0.81% | Download CIF |
| MACE-OFF | C2 (5) | 8.808 | 6.076 | 18.487 | 90.00 | 92.87 | 90.00 | -101544.360 kJ/mol | 1.21% | Download CIF |
| UMA Best | C2 (5) | 8.694 | 6.281 | 19.063 | 90.00 | 91.46 | 90.00 | -721.356 eV | 0.20% | Download CIF |
| GAFF+MACE | C2 (5) | 8.951 | 5.997 | 18.408 | 90.00 | 92.11 | 90.00 | -721.783 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 9.173 | 5.685 | 19.298 | 90.00 | 98.99 | 90.00 | -101543.087 kJ/mol | 3.20% | Download CIF |
| GAFF+UMA | C2 (5) | 9.182 | 5.761 | 19.795 | 90.00 | 96.22 | 90.00 | -719.523 eV | 3.19% | 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.