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) | 6.590 | 22.345 | 12.705 | 90.00 | 114.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.768 | 21.214 | 12.490 | 90.00 | 117.89 | 90.00 | -1127.370 eV | 1.88% | Download CIF |
| MACE-OFF | P21/c (14) | 6.465 | 22.171 | 12.695 | 90.00 | 116.85 | 90.00 | -132383.099 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 6.548 | 22.284 | 12.737 | 90.00 | 114.81 | 90.00 | -1120.945 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.670 | 22.248 | 12.007 | 90.00 | 116.51 | 90.00 | -1127.022 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.618 | 22.432 | 12.236 | 90.00 | 116.42 | 90.00 | -132382.847 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.782 | 22.614 | 12.358 | 90.00 | 115.36 | 90.00 | -1120.691 eV | 1.21% | 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.