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 | I41/acd (142) | 11.542 | 11.542 | 38.324 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | I41/acd (142) | 11.215 | 11.215 | 36.464 | 90.00 | 90.00 | 90.00 | -3070.790 eV | 1.75% | Download CIF |
| MACE-OFF | I41/acd (142) | 11.324 | 11.324 | 38.249 | 90.00 | 90.00 | 90.00 | -522403.643 kJ/mol | 0.66% | Download CIF |
| UMA | I41/acd (142) | 11.609 | 11.609 | 38.475 | 90.00 | 90.00 | 90.00 | -3054.390 eV | 0.26% | Download CIF |
| GAFF+MACE | I41/acd (142) | 11.069 | 11.069 | 37.764 | 90.00 | 90.00 | 90.00 | -3069.593 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | I41/acd (142) | 11.310 | 11.310 | 37.639 | 90.00 | 90.00 | 90.00 | -522402.816 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA Best | I41/acd (142) | 11.581 | 11.581 | 38.476 | 90.00 | 90.00 | 90.00 | -3054.124 eV | 0.18% | 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.