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) | 10.705 | 15.019 | 16.054 | 90.00 | 93.55 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 10.706 | 14.997 | 15.669 | 90.00 | 98.42 | 90.00 | -1786.109 eV | 0.88% | Download CIF |
| MACE-OFF | C2/c (15) | 10.549 | 14.729 | 15.692 | 90.00 | 93.40 | 90.00 | -219215.737 kJ/mol | 0.96% | Download CIF |
| UMA Best | C2/c (15) | 10.707 | 15.024 | 16.055 | 90.00 | 93.55 | 90.00 | -1779.457 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 10.742 | 15.041 | 15.567 | 90.00 | 98.94 | 90.00 | -1786.112 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 10.565 | 15.485 | 15.231 | 90.00 | 95.49 | 90.00 | -219215.107 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | C2/c (15) | 10.926 | 15.711 | 15.657 | 90.00 | 98.08 | 90.00 | -1778.633 eV | 1.94% | 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.