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) | 7.211 | 11.437 | 11.361 | 90.00 | 98.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.342 | 11.304 | 9.583 | 90.00 | 96.22 | 90.00 | -637.835 eV | 5.59% | Download CIF |
| MACE-OFF | P21/c (14) | 7.239 | 11.411 | 10.745 | 90.00 | 96.40 | 90.00 | -76781.963 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 7.256 | 11.489 | 11.346 | 90.00 | 98.47 | 90.00 | -635.787 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.336 | 11.303 | 9.587 | 90.00 | 96.20 | 90.00 | -637.835 eV | 5.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.207 | 11.452 | 10.823 | 90.00 | 96.28 | 90.00 | -76781.901 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.319 | 11.498 | 11.253 | 90.00 | 97.93 | 90.00 | -635.787 eV | 0.51% | 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.