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) | 7.243 | 19.986 | 10.692 | 90.00 | 96.18 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.049 | 19.707 | 10.150 | 90.00 | 96.88 | 90.00 | -985.536 eV | 1.59% | Download CIF |
| MACE-OFF | P21 (4) | 7.191 | 19.733 | 10.596 | 90.00 | 96.56 | 90.00 | -147483.890 kJ/mol | 0.52% | Download CIF |
| UMA Best | P21 (4) | 7.238 | 19.995 | 10.695 | 90.00 | 96.24 | 90.00 | -983.392 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 7.520 | 21.060 | 9.257 | 90.00 | 95.71 | 90.00 | -984.955 eV | 3.81% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.789 | 20.021 | 9.727 | 90.00 | 97.25 | 90.00 | -147482.637 kJ/mol | 2.89% | Download CIF |
| GAFF+UMA | P21 (4) | 7.797 | 20.195 | 10.080 | 90.00 | 95.16 | 90.00 | -982.418 eV | 2.50% | 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.