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) | 7.598 | 20.375 | 12.006 | 90.00 | 120.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.459 | 19.775 | 12.035 | 90.00 | 121.32 | 90.00 | -1090.898 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 7.178 | 20.117 | 11.807 | 90.00 | 120.48 | 90.00 | -128234.204 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 7.599 | 20.385 | 12.016 | 90.00 | 120.62 | 90.00 | -1086.848 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.508 | 19.682 | 11.997 | 90.00 | 120.90 | 90.00 | -1090.762 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.185 | 19.811 | 11.696 | 90.00 | 118.34 | 90.00 | -128234.212 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.468 | 20.092 | 11.946 | 90.00 | 120.01 | 90.00 | -1086.859 eV | 0.66% | 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.