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 | P41212 (92) | 8.940 | 8.940 | 30.413 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P41212 (92) | 8.717 | 8.717 | 30.967 | 90.00 | 90.00 | 90.00 | -1667.249 eV | 1.13% | Download CIF |
| MACE-OFF | P41212 (92) | 8.772 | 8.772 | 30.267 | 90.00 | 90.00 | 90.00 | -222504.640 kJ/mol | 0.71% | Download CIF |
| UMA Best | P41212 (92) | 8.946 | 8.946 | 30.448 | 90.00 | 90.00 | 90.00 | -1657.538 eV | 0.04% | Download CIF |
| GAFF+MACE | P41212 (92) | 8.783 | 8.783 | 30.553 | 90.00 | 90.00 | 90.00 | -1666.878 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | P41212 (92) | 8.809 | 8.809 | 29.008 | 90.00 | 90.00 | 90.00 | -222504.792 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P41212 (92) | 9.068 | 9.068 | 29.229 | 90.00 | 90.00 | 90.00 | -1657.390 eV | 1.13% | 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.