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 | R-3 (148) | 25.983 | 25.983 | 14.729 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | R-3 (148) | 25.698 | 25.698 | 14.258 | 90.00 | 90.00 | 120.00 | -5851.147 eV | 0.90% | Download CIF |
| MACE-OFF | R-3 (148) | 25.658 | 25.658 | 14.646 | 90.00 | 90.00 | 120.00 | -689092.899 kJ/mol | 0.51% | Download CIF |
| UMA Best | R-3 (148) | 25.984 | 25.984 | 14.730 | 90.00 | 90.00 | 120.00 | -5826.398 eV | 0.00% | Download CIF |
| GAFF+MACE | R-3 (148) | 25.220 | 25.220 | 14.919 | 90.00 | 90.00 | 120.00 | -5849.069 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | R-3 (148) | 25.191 | 25.191 | 14.826 | 90.00 | 90.00 | 120.00 | -689092.707 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | R-3 (148) | 25.378 | 25.378 | 15.164 | 90.00 | 90.00 | 120.00 | -5825.992 eV | 1.27% | 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.