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) | 8.701 | 11.602 | 18.879 | 73.44 | 79.00 | 80.54 | - | - | Download CIF |
| MACE | P-1 (2) | 8.686 | 11.323 | 18.621 | 107.53 | 94.48 | 100.92 | -1152.879 eV | 7.13% | Download CIF |
| MACE-OFF | P-1 (2) | 8.522 | 11.293 | 18.386 | 73.99 | 78.77 | 80.29 | -130609.615 kJ/mol | 1.32% | Download CIF |
| UMA Best | P-1 (2) | 8.684 | 11.585 | 18.851 | 73.41 | 78.98 | 80.55 | -1148.576 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.515 | 11.329 | 18.201 | 99.42 | 91.01 | 103.10 | -1152.645 eV | 6.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.532 | 11.031 | 18.181 | 100.25 | 95.34 | 100.65 | -130609.561 kJ/mol | 7.62% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.434 | 11.601 | 19.082 | 72.33 | 82.54 | 82.87 | -1147.972 eV | 1.34% | 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.