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/c (14) | 5.329 | 18.303 | 11.242 | 90.00 | 113.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.340 | 18.400 | 11.334 | 90.00 | 111.73 | 90.00 | -664.283 eV | 0.41% | Download CIF |
| MACE-OFF | P21/c (14) | 5.298 | 18.192 | 11.174 | 90.00 | 115.03 | 90.00 | -92201.247 kJ/mol | 0.45% | Download CIF |
| UMA Best | P21/c (14) | 5.348 | 18.482 | 11.270 | 90.00 | 112.62 | 90.00 | -662.565 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.633 | 18.114 | 15.279 | 90.00 | 98.64 | 90.00 | -664.729 eV | 12.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.242 | 18.643 | 10.337 | 90.00 | 109.74 | 90.00 | -92201.416 kJ/mol | 2.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.042 | 19.176 | 13.679 | 90.00 | 101.85 | 90.00 | -662.108 eV | 9.50% | 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.