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 | P212121 (19) | 9.720 | 13.560 | 27.374 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.538 | 13.424 | 26.964 | 90.00 | 90.00 | 90.00 | -2462.107 eV | 0.73% | Download CIF |
| MACE-OFF | P212121 (19) | 9.370 | 13.357 | 27.121 | 90.00 | 90.00 | 90.00 | -288404.501 kJ/mol | 1.00% | Download CIF |
| UMA Best | P212121 (19) | 9.720 | 13.563 | 27.377 | 90.00 | 90.00 | 90.00 | -2455.979 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.579 | 13.071 | 27.665 | 90.00 | 90.00 | 90.00 | -2461.622 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.192 | 13.316 | 27.745 | 90.00 | 90.00 | 90.00 | -288404.101 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.463 | 13.688 | 27.907 | 90.00 | 90.00 | 90.00 | -2455.110 eV | 0.92% | 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.