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) | 7.207 | 8.103 | 36.342 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.557 | 7.589 | 36.495 | 90.00 | 90.00 | 90.00 | -1414.856 eV | 1.94% | Download CIF |
| MACE-OFF | P212121 (19) | 7.151 | 7.744 | 36.622 | 90.00 | 90.00 | 90.00 | -166148.832 kJ/mol | 0.99% | Download CIF |
| UMA Best | P212121 (19) | 7.209 | 8.106 | 36.363 | 90.00 | 90.00 | 90.00 | -1408.131 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.539 | 7.578 | 36.922 | 90.00 | 90.00 | 90.00 | -1414.910 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.128 | 7.879 | 36.348 | 90.00 | 90.00 | 90.00 | -166148.805 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.385 | 8.392 | 34.963 | 90.00 | 90.00 | 90.00 | -1407.510 eV | 1.64% | 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.