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) | 8.535 | 16.422 | 8.344 | 90.00 | 118.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.972 | 15.073 | 8.054 | 90.00 | 111.96 | 90.00 | -676.372 eV | 3.42% | Download CIF |
| MACE-OFF | P21/c (14) | 8.383 | 16.368 | 8.344 | 90.00 | 117.48 | 90.00 | -106712.487 kJ/mol | 0.46% | Download CIF |
| UMA Best | P21/c (14) | 8.614 | 16.518 | 8.397 | 90.00 | 118.43 | 90.00 | -672.171 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.983 | 15.079 | 8.047 | 90.00 | 111.93 | 90.00 | -676.364 eV | 3.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.409 | 16.612 | 8.313 | 90.00 | 117.56 | 90.00 | -106712.452 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.565 | 16.695 | 8.417 | 90.00 | 118.10 | 90.00 | -672.031 eV | 0.53% | 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.