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 | P21/c (14) | 8.205 | 14.585 | 15.925 | 90.00 | 100.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.066 | 14.211 | 15.850 | 90.00 | 102.53 | 90.00 | -1198.389 eV | 1.02% | Download CIF |
| MACE-OFF | P21/c (14) | 8.074 | 14.453 | 15.248 | 90.00 | 101.42 | 90.00 | -147407.835 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 8.207 | 14.587 | 15.902 | 90.00 | 100.11 | 90.00 | -1193.549 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.046 | 14.329 | 15.758 | 90.00 | 102.44 | 90.00 | -1198.392 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.057 | 14.493 | 15.198 | 90.00 | 101.15 | 90.00 | -147407.797 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.189 | 14.609 | 15.490 | 90.00 | 100.43 | 90.00 | -1193.451 eV | 0.55% | 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.