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) | 12.569 | 6.288 | 18.111 | 90.00 | 92.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.298 | 6.319 | 18.331 | 90.00 | 93.84 | 90.00 | -995.751 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 12.367 | 6.401 | 17.223 | 90.00 | 94.28 | 90.00 | -108110.348 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21/c (14) | 12.577 | 6.293 | 18.120 | 90.00 | 92.99 | 90.00 | -990.559 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.305 | 6.270 | 18.461 | 90.00 | 93.66 | 90.00 | -995.751 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.364 | 6.399 | 17.241 | 90.00 | 94.27 | 90.00 | -108110.347 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.559 | 6.259 | 18.275 | 90.00 | 92.84 | 90.00 | -990.555 eV | 0.26% | 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.