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) | 12.578 | 6.285 | 18.432 | 90.00 | 92.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.189 | 6.272 | 18.491 | 90.00 | 94.17 | 90.00 | -995.883 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 12.365 | 6.398 | 17.237 | 90.00 | 94.29 | 90.00 | -108110.347 kJ/mol | 1.79% | Download CIF |
| UMA Best | P21/c (14) | 12.552 | 6.270 | 18.366 | 90.00 | 92.97 | 90.00 | -990.564 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.321 | 6.247 | 18.515 | 90.00 | 93.41 | 90.00 | -995.749 eV | 0.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.359 | 6.412 | 17.228 | 90.00 | 94.30 | 90.00 | -108110.348 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.539 | 6.234 | 18.406 | 90.00 | 92.72 | 90.00 | -990.551 eV | 0.23% | 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.