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) | 16.595 | 16.595 | 30.511 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | R-3 (148) | 16.100 | 16.100 | 30.423 | 90.00 | 90.00 | 120.00 | -4649.246 eV | 1.04% | Download CIF |
| MACE-OFF | R-3 (148) | 16.173 | 16.173 | 30.201 | 90.00 | 90.00 | 120.00 | -450821.174 kJ/mol | 1.02% | Download CIF |
| UMA Best | R-3 (148) | 16.596 | 16.596 | 30.513 | 90.00 | 90.00 | 120.00 | -4623.972 eV | 0.00% | Download CIF |
| GAFF+MACE | R-3 (148) | 16.125 | 16.125 | 29.913 | 90.00 | 90.00 | 120.00 | -4649.301 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | R-3 (148) | 16.142 | 16.142 | 29.539 | 90.00 | 90.00 | 120.00 | -450822.032 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | R-3 (148) | 16.455 | 16.455 | 30.289 | 90.00 | 90.00 | 120.00 | -4623.902 eV | 0.40% | 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.