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) | 6.415 | 38.947 | 9.667 | 90.00 | 96.10 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.424 | 38.478 | 9.661 | 90.00 | 96.03 | 90.00 | -1590.839 eV | 0.24% | Download CIF |
| MACE-OFF | P21 (4) | 6.329 | 38.045 | 9.487 | 90.00 | 97.03 | 90.00 | -157036.051 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21 (4) | 6.417 | 38.961 | 9.670 | 90.00 | 96.11 | 90.00 | -1585.823 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 6.317 | 37.827 | 9.619 | 90.00 | 92.74 | 90.00 | -1591.686 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.169 | 38.615 | 9.617 | 90.00 | 96.93 | 90.00 | -157036.020 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21 (4) | 6.262 | 39.288 | 9.740 | 90.00 | 96.31 | 90.00 | -1585.765 eV | 0.69% | 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.