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) | 3.957 | 10.547 | 9.710 | 90.00 | 91.28 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 3.975 | 10.537 | 9.578 | 90.00 | 92.18 | 90.00 | -276.860 eV | 0.40% | Download CIF |
| MACE-OFF | P21 (4) | 3.823 | 10.070 | 9.755 | 90.00 | 90.98 | 90.00 | -31083.228 kJ/mol | 1.42% | Download CIF |
| UMA | P21 (4) | 3.919 | 10.433 | 9.577 | 90.00 | 91.03 | 90.00 | -275.619 eV | 0.59% | Download CIF |
| GAFF+MACE | P21 (4) | 4.241 | 9.998 | 9.867 | 90.00 | 102.41 | 90.00 | -276.715 eV | 3.36% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.655 | 8.597 | 9.964 | 90.00 | 103.51 | 90.00 | -31083.071 kJ/mol | 7.59% | Download CIF |
| GAFF+UMA | P21 (4) | 3.986 | 10.167 | 10.018 | 90.00 | 101.48 | 90.00 | -275.502 eV | 2.19% | 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.