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) | 10.059 | 12.633 | 21.380 | 90.00 | 93.11 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 10.020 | 11.847 | 20.430 | 90.00 | 95.49 | 90.00 | -1764.467 eV | 2.06% | Download CIF |
| MACE-OFF | C2/c (15) | 9.606 | 12.407 | 21.289 | 90.00 | 91.78 | 90.00 | -203135.283 kJ/mol | 1.24% | Download CIF |
| UMA Best | C2/c (15) | 10.039 | 12.608 | 21.341 | 90.00 | 93.07 | 90.00 | -1755.213 eV | 0.10% | Download CIF |
| GAFF+MACE | C2/c (15) | 10.262 | 11.609 | 20.737 | 90.00 | 92.70 | 90.00 | -1764.061 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 11.463 | 10.616 | 21.043 | 90.00 | 90.80 | 90.00 | -203134.918 kJ/mol | 5.46% | Download CIF |
| GAFF+UMA | C2/c (15) | 11.457 | 11.066 | 21.123 | 90.00 | 91.35 | 90.00 | -1753.482 eV | 4.75% | 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.