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) | 21.832 | 16.948 | 13.065 | 90.00 | 102.94 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.487 | 16.523 | 13.034 | 90.00 | 103.33 | 90.00 | -3135.452 eV | 0.76% | Download CIF |
| MACE-OFF | C2/c (15) | 21.714 | 16.828 | 12.587 | 90.00 | 102.36 | 90.00 | -390035.140 kJ/mol | 0.87% | Download CIF |
| UMA Best | C2/c (15) | 21.837 | 16.952 | 13.065 | 90.00 | 102.94 | 90.00 | -3122.451 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.577 | 16.529 | 12.747 | 90.00 | 100.61 | 90.00 | -3135.074 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.700 | 16.928 | 12.484 | 90.00 | 100.27 | 90.00 | -390035.073 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | C2/c (15) | 21.710 | 16.985 | 12.946 | 90.00 | 100.75 | 90.00 | -3122.288 eV | 0.48% | 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.