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) | 10.113 | 12.417 | 14.105 | 107.48 | 95.21 | 102.18 | - | - | Download CIF |
| MACE | P-1 (2) | 9.991 | 12.234 | 13.886 | 107.65 | 94.99 | 102.46 | -1072.783 eV | 0.77% | Download CIF |
| MACE-OFF | P-1 (2) | 9.794 | 12.083 | 13.904 | 108.13 | 95.89 | 100.59 | -115997.653 kJ/mol | 1.48% | Download CIF |
| UMA Best | P-1 (2) | 10.114 | 12.422 | 14.112 | 107.50 | 95.22 | 102.13 | -1068.205 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.869 | 12.928 | 14.541 | 115.31 | 92.63 | 104.96 | -1072.629 eV | 2.82% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.916 | 12.441 | 14.327 | 115.16 | 93.31 | 102.64 | -115997.573 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.994 | 13.056 | 14.767 | 116.04 | 92.20 | 105.26 | -1067.786 eV | 3.19% | 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.