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) | 8.061 | 8.780 | 12.347 | 77.00 | 83.92 | 63.12 | - | - | Download CIF |
| MACE | P-1 (2) | 7.709 | 8.532 | 12.022 | 95.22 | 99.64 | 116.28 | -528.815 eV | 9.70% | Download CIF |
| MACE-OFF | P-1 (2) | 7.859 | 8.667 | 11.987 | 97.42 | 96.62 | 116.73 | -61389.296 kJ/mol | 9.15% | Download CIF |
| UMA Best | P-1 (2) | 8.058 | 8.776 | 12.334 | 76.98 | 83.91 | 63.11 | -526.114 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.716 | 8.449 | 12.137 | 94.79 | 100.92 | 115.09 | -528.823 eV | 9.66% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.856 | 8.669 | 11.853 | 97.63 | 97.38 | 115.81 | -61389.302 kJ/mol | 9.34% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.082 | 8.780 | 12.128 | 97.46 | 97.91 | 115.76 | -526.020 eV | 8.40% | 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.