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 | P212121 (19) | 5.082 | 13.578 | 24.328 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.196 | 12.797 | 23.963 | 90.00 | 90.00 | 90.00 | -1130.615 eV | 1.58% | Download CIF |
| MACE-OFF | P212121 (19) | 5.024 | 13.306 | 24.327 | 90.00 | 90.00 | 90.00 | -146753.561 kJ/mol | 0.52% | Download CIF |
| UMA Best | P212121 (19) | 5.083 | 13.580 | 24.337 | 90.00 | 90.00 | 90.00 | -1125.779 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.201 | 12.804 | 23.926 | 90.00 | 90.00 | 90.00 | -1130.619 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.949 | 13.470 | 24.414 | 90.00 | 90.00 | 90.00 | -146753.509 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.991 | 13.838 | 24.411 | 90.00 | 90.00 | 90.00 | -1125.499 eV | 0.67% | 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.