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 | C2/c (15) | 32.590 | 8.856 | 14.650 | 90.00 | 109.21 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 32.425 | 8.604 | 14.311 | 90.00 | 110.17 | 90.00 | -2702.750 eV | 1.03% | Download CIF |
| MACE-OFF | C2/c (15) | 32.174 | 8.760 | 14.101 | 90.00 | 109.52 | 90.00 | -307687.969 kJ/mol | 1.05% | Download CIF |
| UMA Best | C2/c (15) | 32.541 | 8.838 | 14.358 | 90.00 | 109.58 | 90.00 | -2692.469 eV | 0.42% | Download CIF |
| GAFF+MACE | C2/c (15) | 32.597 | 8.301 | 14.516 | 90.00 | 110.37 | 90.00 | -2703.102 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 32.405 | 8.533 | 14.248 | 90.00 | 110.30 | 90.00 | -307687.799 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | C2/c (15) | 32.925 | 8.500 | 14.700 | 90.00 | 109.46 | 90.00 | -2691.997 eV | 0.92% | 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.