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) | 11.244 | 17.332 | 19.758 | 90.00 | 105.78 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 11.294 | 17.666 | 19.143 | 90.00 | 101.43 | 90.00 | -2503.537 eV | 1.32% | Download CIF |
| MACE-OFF | C2/c (15) | 11.263 | 16.920 | 19.644 | 90.00 | 105.92 | 90.00 | -278079.569 kJ/mol | 0.53% | Download CIF |
| UMA Best | C2/c (15) | 11.248 | 17.335 | 19.763 | 90.00 | 105.78 | 90.00 | -2499.926 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 11.366 | 17.603 | 19.103 | 90.00 | 102.42 | 90.00 | -2503.512 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 11.175 | 17.105 | 19.045 | 90.00 | 104.27 | 90.00 | -278079.728 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | C2/c (15) | 11.498 | 17.323 | 19.349 | 90.00 | 103.81 | 90.00 | -2499.175 eV | 0.91% | 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.