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) | 14.088 | 10.665 | 20.511 | 90.00 | 98.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.287 | 10.358 | 20.245 | 90.00 | 98.87 | 90.00 | -1938.953 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 13.754 | 10.594 | 20.312 | 90.00 | 97.91 | 90.00 | -216567.143 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 14.088 | 10.669 | 20.515 | 90.00 | 98.63 | 90.00 | -1930.808 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.176 | 10.442 | 20.330 | 90.00 | 99.30 | 90.00 | -1938.952 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.614 | 10.641 | 20.458 | 90.00 | 98.45 | 90.00 | -216567.166 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.697 | 10.800 | 20.585 | 90.00 | 99.16 | 90.00 | -1930.561 eV | 0.78% | 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.