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) | 9.590 | 9.666 | 20.341 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.339 | 9.668 | 19.551 | 90.00 | 90.00 | 90.00 | -1231.999 eV | 1.09% | Download CIF |
| MACE-OFF | P212121 (19) | 9.439 | 9.459 | 19.861 | 90.00 | 90.00 | 90.00 | -143106.132 kJ/mol | 1.01% | Download CIF |
| UMA Best | P212121 (19) | 9.592 | 9.668 | 20.348 | 90.00 | 90.00 | 90.00 | -1226.676 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.298 | 9.723 | 19.480 | 90.00 | 90.00 | 90.00 | -1232.018 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.432 | 9.450 | 19.934 | 90.00 | 90.00 | 90.00 | -143105.924 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.583 | 9.604 | 20.157 | 90.00 | 90.00 | 90.00 | -1226.543 eV | 0.27% | 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.