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 (5) | 20.789 | 7.835 | 15.537 | 90.00 | 105.45 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 20.349 | 7.832 | 15.518 | 90.00 | 106.19 | 90.00 | -1641.358 eV | 0.45% | Download CIF |
| MACE-OFF | C2 (5) | 20.351 | 7.731 | 15.409 | 90.00 | 105.40 | 90.00 | -144650.176 kJ/mol | 0.71% | Download CIF |
| UMA Best | C2 (5) | 20.784 | 7.835 | 15.538 | 90.00 | 105.44 | 90.00 | -1634.771 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 20.300 | 7.769 | 14.984 | 90.00 | 101.85 | 90.00 | -1641.714 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 20.387 | 7.691 | 14.985 | 90.00 | 102.40 | 90.00 | -144650.166 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | C2 (5) | 20.486 | 7.772 | 14.986 | 90.00 | 101.76 | 90.00 | -1634.665 eV | 1.31% | 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.