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 | P21/c (14) | 19.876 | 8.433 | 24.296 | 90.00 | 125.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.603 | 8.241 | 23.833 | 90.00 | 125.47 | 90.00 | -2102.952 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 19.537 | 8.320 | 23.795 | 90.00 | 125.30 | 90.00 | -248165.326 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 19.785 | 8.379 | 24.235 | 90.00 | 125.31 | 90.00 | -2092.786 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.244 | 8.279 | 23.212 | 90.00 | 124.90 | 90.00 | -2103.465 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.037 | 8.289 | 23.316 | 90.00 | 123.83 | 90.00 | -248165.709 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.661 | 8.301 | 24.268 | 90.00 | 125.11 | 90.00 | -2092.835 eV | 0.49% | 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.