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) | 8.902 | 12.634 | 13.500 | 90.00 | 110.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.753 | 12.019 | 13.731 | 90.00 | 111.10 | 90.00 | -868.126 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 8.737 | 12.687 | 13.228 | 90.00 | 110.25 | 90.00 | -130830.409 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 8.903 | 12.637 | 13.505 | 90.00 | 110.34 | 90.00 | -863.365 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.710 | 12.025 | 13.789 | 90.00 | 111.29 | 90.00 | -868.125 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.529 | 12.939 | 12.844 | 90.00 | 107.51 | 90.00 | -130830.374 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.629 | 12.591 | 13.284 | 90.00 | 107.05 | 90.00 | -863.249 eV | 1.14% | 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.