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 (4) | 10.608 | 11.553 | 12.532 | 90.00 | 99.67 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.305 | 11.105 | 12.510 | 90.00 | 98.31 | 90.00 | -976.913 eV | 1.28% | Download CIF |
| MACE-OFF | P21 (4) | 10.353 | 11.327 | 12.400 | 90.00 | 98.68 | 90.00 | -95028.807 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21 (4) | 10.599 | 11.532 | 12.546 | 90.00 | 99.32 | 90.00 | -971.428 eV | 0.10% | Download CIF |
| GAFF+MACE | P21 (4) | 10.202 | 11.174 | 12.744 | 90.00 | 99.42 | 90.00 | -976.501 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.221 | 11.103 | 12.710 | 90.00 | 99.34 | 90.00 | -95028.830 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21 (4) | 10.338 | 11.220 | 12.795 | 90.00 | 99.74 | 90.00 | -971.409 eV | 1.26% | 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.