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) | 9.985 | 7.201 | 14.578 | 90.00 | 114.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.928 | 6.911 | 13.454 | 90.00 | 113.90 | 90.00 | -606.110 eV | 2.15% | Download CIF |
| MACE-OFF | P21/c (14) | 9.511 | 7.277 | 13.837 | 90.00 | 114.23 | 90.00 | -72637.609 kJ/mol | 1.88% | Download CIF |
| UMA Best | P21/c (14) | 9.976 | 7.066 | 14.416 | 90.00 | 114.97 | 90.00 | -604.289 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.468 | 7.080 | 14.417 | 90.00 | 115.30 | 90.00 | -605.999 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.586 | 7.217 | 14.508 | 90.00 | 116.50 | 90.00 | -72637.418 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.781 | 7.210 | 15.473 | 90.00 | 117.48 | 90.00 | -604.066 eV | 1.61% | 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.