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) | 8.384 | 7.701 | 23.432 | 90.00 | 106.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.329 | 7.345 | 23.278 | 90.00 | 102.80 | 90.00 | -920.836 eV | 1.31% | Download CIF |
| MACE-OFF | P21/c (14) | 8.525 | 7.949 | 22.509 | 90.00 | 103.46 | 90.00 | -170026.591 kJ/mol | 1.74% | Download CIF |
| UMA Best | P21/c (14) | 8.470 | 7.805 | 23.728 | 90.00 | 106.36 | 90.00 | -915.416 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.247 | 7.353 | 23.363 | 90.00 | 102.83 | 90.00 | -920.819 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.445 | 8.064 | 22.206 | 90.00 | 104.22 | 90.00 | -170026.535 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.413 | 8.023 | 23.282 | 90.00 | 106.06 | 90.00 | -915.331 eV | 0.89% | 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.