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/c (15) | 51.084 | 5.194 | 17.477 | 90.00 | 101.00 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 50.826 | 5.281 | 16.788 | 90.00 | 101.56 | 90.00 | -3281.396 eV | 1.07% | Download CIF |
| MACE-OFF | C2/c (15) | 50.600 | 5.215 | 16.865 | 90.00 | 103.94 | 90.00 | -397505.497 kJ/mol | 1.08% | Download CIF |
| UMA Best | C2/c (15) | 51.312 | 5.207 | 17.529 | 90.00 | 101.04 | 90.00 | -3272.533 eV | 0.17% | Download CIF |
| GAFF+MACE | C2/c (15) | 50.653 | 5.368 | 16.402 | 90.00 | 101.84 | 90.00 | -3281.691 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 50.724 | 5.240 | 16.596 | 90.00 | 103.08 | 90.00 | -397505.283 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | C2/c (15) | 51.336 | 5.223 | 17.454 | 90.00 | 100.64 | 90.00 | -3272.269 eV | 0.23% | 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.