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 | P-1 (2) | 10.540 | 11.289 | 16.328 | 95.59 | 102.68 | 107.19 | - | - | Download CIF |
| MACE | P-1 (2) | 10.241 | 11.282 | 16.253 | 94.63 | 102.32 | 107.50 | -1198.935 eV | 0.71% | Download CIF |
| MACE-OFF | P-1 (2) | 10.404 | 11.062 | 15.764 | 93.57 | 102.86 | 108.15 | -107723.883 kJ/mol | 1.42% | Download CIF |
| UMA Best | P-1 (2) | 10.490 | 11.264 | 16.209 | 95.07 | 102.13 | 107.69 | -1197.566 eV | 0.38% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.414 | 10.840 | 16.488 | 91.98 | 97.37 | 115.10 | -1198.471 eV | 2.59% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.520 | 10.772 | 15.843 | 92.80 | 99.17 | 114.60 | -107723.821 kJ/mol | 2.56% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.552 | 10.920 | 16.407 | 92.50 | 97.55 | 115.67 | -1197.423 eV | 2.19% | 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.