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 (5) | 25.093 | 9.134 | 10.858 | 90.00 | 97.08 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 24.604 | 8.903 | 10.661 | 90.00 | 97.30 | 90.00 | -1649.730 eV | 1.07% | Download CIF |
| MACE-OFF | C2 (5) | 24.940 | 8.760 | 10.768 | 90.00 | 97.15 | 90.00 | -169371.599 kJ/mol | 0.93% | Download CIF |
| UMA Best | C2 (5) | 25.101 | 9.134 | 10.861 | 90.00 | 97.09 | 90.00 | -1639.029 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 24.636 | 8.803 | 10.616 | 90.00 | 97.40 | 90.00 | -1649.744 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 25.353 | 8.964 | 10.325 | 90.00 | 95.18 | 90.00 | -169371.525 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | C2 (5) | 25.426 | 9.197 | 10.445 | 90.00 | 95.54 | 90.00 | -1638.838 eV | 1.11% | 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.