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) | 12.114 | 8.181 | 22.594 | 90.00 | 100.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.114 | 8.181 | 22.563 | 90.00 | 100.14 | 90.00 | -1441.902 eV | 0.03% | Download CIF |
| MACE-OFF | P21/c (14) | 12.084 | 8.116 | 22.458 | 90.00 | 99.75 | 90.00 | -166316.945 kJ/mol | 0.30% | Download CIF |
| UMA Best | P21/c (14) | 12.119 | 8.184 | 22.606 | 90.00 | 100.04 | 90.00 | -1436.713 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.058 | 8.232 | 22.464 | 90.00 | 100.19 | 90.00 | -1441.946 eV | 0.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.262 | 7.986 | 22.368 | 90.00 | 98.42 | 90.00 | -166316.922 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.265 | 8.143 | 22.552 | 90.00 | 98.42 | 90.00 | -1436.568 eV | 0.47% | 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.