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) | 14.432 | 7.059 | 20.227 | 90.00 | 95.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.288 | 6.954 | 19.191 | 90.00 | 95.21 | 90.00 | -1507.332 eV | 1.32% | Download CIF |
| MACE-OFF | P21/c (14) | 14.255 | 6.885 | 19.737 | 90.00 | 95.98 | 90.00 | -140098.786 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 14.434 | 7.060 | 20.229 | 90.00 | 95.80 | 90.00 | -1500.059 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.566 | 6.963 | 19.275 | 90.00 | 96.30 | 90.00 | -1506.481 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.515 | 6.931 | 19.577 | 90.00 | 96.59 | 90.00 | -140098.605 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.689 | 7.039 | 19.786 | 90.00 | 96.07 | 90.00 | -1499.835 eV | 0.73% | 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.