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) | 12.557 | 7.494 | 17.698 | 90.00 | 91.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.489 | 7.185 | 17.635 | 90.00 | 90.70 | 90.00 | -1165.839 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 12.369 | 7.441 | 16.976 | 90.00 | 92.46 | 90.00 | -136540.444 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 12.528 | 7.445 | 17.615 | 90.00 | 91.70 | 90.00 | -1160.908 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.473 | 7.187 | 17.646 | 90.00 | 90.43 | 90.00 | -1165.844 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.338 | 7.483 | 16.874 | 90.00 | 92.25 | 90.00 | -136540.425 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.524 | 7.502 | 17.433 | 90.00 | 91.15 | 90.00 | -1160.850 eV | 0.36% | 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.