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) | 9.612 | 13.722 | 20.660 | 98.78 | 100.84 | 104.41 | - | - | Download CIF |
| MACE | P-1 (2) | 9.583 | 13.644 | 20.713 | 99.19 | 100.65 | 103.85 | -1736.554 eV | 0.29% | Download CIF |
| MACE-OFF | P-1 (2) | 9.359 | 13.532 | 20.419 | 98.18 | 99.93 | 104.59 | -186987.782 kJ/mol | 1.02% | Download CIF |
| UMA Best | P-1 (2) | 9.614 | 13.726 | 20.666 | 98.78 | 100.84 | 104.42 | -1728.906 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.523 | 13.644 | 20.714 | 99.85 | 99.80 | 102.66 | -1736.576 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.102 | 13.920 | 20.193 | 97.57 | 98.95 | 103.56 | -186987.754 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.256 | 14.159 | 20.444 | 98.17 | 99.41 | 102.90 | -1728.651 eV | 1.65% | 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.