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 | P212121 (19) | 6.856 | 9.446 | 18.962 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.837 | 9.294 | 18.866 | 90.00 | 90.00 | 90.00 | -832.231 eV | 0.40% | Download CIF |
| MACE-OFF | P212121 (19) | 6.615 | 9.309 | 18.778 | 90.00 | 90.00 | 90.00 | -93674.743 kJ/mol | 0.99% | Download CIF |
| UMA Best | P212121 (19) | 6.827 | 9.408 | 18.929 | 90.00 | 90.00 | 90.00 | -828.609 eV | 0.17% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.602 | 9.261 | 19.254 | 90.00 | 90.00 | 90.00 | -834.125 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.627 | 9.291 | 18.755 | 90.00 | 90.00 | 90.00 | -93674.740 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.092 | 9.425 | 18.421 | 90.00 | 90.00 | 90.00 | -828.471 eV | 1.09% | 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.