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) | 8.027 | 9.940 | 15.557 | 93.97 | 104.92 | 105.35 | - | - | Download CIF |
| MACE | P-1 (2) | 7.756 | 9.795 | 15.107 | 78.42 | 75.18 | 75.90 | -742.818 eV | 8.21% | Download CIF |
| MACE-OFF | P-1 (2) | 7.875 | 9.799 | 15.276 | 93.52 | 104.58 | 105.28 | -87244.304 kJ/mol | 0.93% | Download CIF |
| UMA Best | P-1 (2) | 8.028 | 9.945 | 15.563 | 93.96 | 104.93 | 105.34 | -739.822 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.104 | 9.707 | 14.792 | 79.21 | 75.14 | 74.58 | -742.722 eV | 8.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.959 | 9.771 | 14.991 | 80.07 | 76.55 | 73.90 | -87244.166 kJ/mol | 7.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.027 | 9.987 | 15.293 | 78.58 | 76.76 | 73.80 | -739.657 eV | 7.32% | 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.