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) | 6.908 | 7.860 | 15.578 | 99.23 | 91.36 | 93.42 | - | - | Download CIF |
| MACE | P-1 (2) | 7.010 | 7.611 | 15.246 | 99.09 | 91.90 | 90.44 | -581.831 eV | 1.47% | Download CIF |
| MACE-OFF | P-1 (2) | 6.712 | 7.724 | 15.444 | 99.38 | 91.75 | 94.12 | -69410.228 kJ/mol | 1.02% | Download CIF |
| UMA Best | P-1 (2) | 6.947 | 7.890 | 15.636 | 99.21 | 91.34 | 93.48 | -578.869 eV | 0.23% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.180 | 7.608 | 15.219 | 98.00 | 95.17 | 92.87 | -581.769 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.740 | 7.753 | 15.542 | 98.20 | 93.38 | 96.15 | -69410.205 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.981 | 7.870 | 15.682 | 97.99 | 93.04 | 95.30 | -578.823 eV | 0.75% | 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.