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) | 8.014 | 8.050 | 14.275 | 75.10 | 74.06 | 78.45 | - | - | Download CIF |
| MACE | P-1 (2) | 7.786 | 7.842 | 14.198 | 74.11 | 76.71 | 80.14 | -552.739 eV | 1.49% | Download CIF |
| MACE-OFF | P-1 (2) | 7.984 | 8.037 | 14.129 | 106.19 | 99.30 | 101.20 | -80160.929 kJ/mol | 7.58% | Download CIF |
| UMA Best | P-1 (2) | 8.018 | 8.041 | 14.359 | 75.30 | 74.09 | 78.75 | -548.054 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.831 | 13.465 | 8.126 | 90.00 | 91.42 | 90.00 | -552.324 eV | 22.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.963 | 12.979 | 8.309 | 90.00 | 91.29 | 90.00 | -80160.955 kJ/mol | 21.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.951 | 13.904 | 8.115 | 90.00 | 95.12 | 90.00 | -547.525 eV | 23.84% | 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.