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) | 14.641 | 8.519 | 18.202 | 90.00 | 100.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.638 | 8.484 | 18.046 | 90.00 | 100.40 | 90.00 | -1566.096 eV | 0.23% | Download CIF |
| MACE-OFF | P21/c (14) | 14.563 | 8.288 | 18.071 | 90.00 | 100.48 | 90.00 | -178747.643 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 14.646 | 8.521 | 18.206 | 90.00 | 100.59 | 90.00 | -1559.615 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.955 | 8.384 | 17.962 | 90.00 | 101.79 | 90.00 | -1565.611 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.859 | 8.263 | 18.031 | 90.00 | 101.60 | 90.00 | -178747.548 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.914 | 8.441 | 18.172 | 90.00 | 101.61 | 90.00 | -1559.460 eV | 0.58% | 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.