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) | 8.746 | 12.844 | 24.154 | 94.18 | 99.61 | 97.89 | - | - | Download CIF |
| MACE | P-1 (2) | 8.635 | 12.708 | 23.562 | 94.20 | 100.22 | 99.12 | -1622.424 eV | 0.97% | Download CIF |
| MACE-OFF | P-1 (2) | 8.451 | 12.722 | 23.390 | 93.94 | 99.75 | 96.84 | -186826.644 kJ/mol | 1.38% | Download CIF |
| UMA Best | P-1 (2) | 8.735 | 12.834 | 24.117 | 94.16 | 99.61 | 97.86 | -1617.667 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.905 | 10.896 | 12.817 | 95.48 | 103.52 | 95.58 | -811.358 eV | 11.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.510 | 11.656 | 12.515 | 93.03 | 98.43 | 98.33 | -93413.225 kJ/mol | 10.28% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.881 | 11.295 | 13.018 | 95.21 | 101.78 | 96.84 | -808.556 eV | 10.35% | 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.