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) | 24.557 | 24.557 | 10.193 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE Best | R-3 (148) | 24.557 | 24.557 | 10.193 | 90.00 | 90.00 | 120.00 | - | 0.00% | Download CIF |
| MACE-OFF | R-3 (148) | 24.047 | 24.047 | 10.017 | 90.00 | 90.00 | 120.00 | -392819.514 kJ/mol | 0.98% | Download CIF |
| UMA | R-3 (148) | 24.559 | 24.559 | 10.194 | 90.00 | 90.00 | 120.00 | -3594.510 eV | 0.01% | Download CIF |
| GAFF+MACE | R-3 (148) | 24.747 | 24.747 | 9.938 | 90.00 | 90.00 | 120.00 | -3605.645 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | R-3 (148) | 24.040 | 24.040 | 10.036 | 90.00 | 90.00 | 120.00 | -392819.006 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | R-3 (148) | 24.503 | 24.503 | 10.126 | 90.00 | 90.00 | 120.00 | -3594.039 eV | 0.18% | 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.