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) | 6.087 | 19.321 | 8.344 | 90.00 | 108.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.342 | 19.211 | 8.176 | 90.00 | 109.44 | 90.00 | -541.425 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 6.039 | 19.375 | 8.429 | 90.00 | 108.28 | 90.00 | -118013.654 kJ/mol | 0.35% | Download CIF |
| UMA | P21/c (14) | 6.214 | 19.647 | 8.472 | 90.00 | 108.89 | 90.00 | -541.969 eV | 0.94% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 6.039 | 19.349 | 8.322 | 90.00 | 108.10 | 90.00 | -541.007 eV | 0.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.705 | 19.457 | 8.422 | 90.00 | 107.05 | 90.00 | -118013.764 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.129 | 20.162 | 8.387 | 90.00 | 107.75 | 90.00 | -541.904 eV | 0.97% | 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.