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) | 23.020 | 7.461 | 11.434 | 90.00 | 100.40 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 22.774 | 7.245 | 11.519 | 90.00 | 100.90 | 90.00 | -1372.641 eV | 0.83% | Download CIF |
| MACE-OFF | C2 (5) | 22.738 | 7.225 | 11.128 | 90.00 | 100.65 | 90.00 | -119875.471 kJ/mol | 1.20% | Download CIF |
| UMA Best | C2 (5) | 22.963 | 7.330 | 11.298 | 90.00 | 100.49 | 90.00 | -1368.851 eV | 0.54% | Download CIF |
| GAFF+MACE | C2 (5) | 22.722 | 7.264 | 11.563 | 90.00 | 102.17 | 90.00 | -1372.481 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 22.806 | 7.165 | 11.245 | 90.00 | 102.10 | 90.00 | -119875.352 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | C2 (5) | 22.959 | 7.317 | 11.366 | 90.00 | 101.48 | 90.00 | -1368.742 eV | 0.57% | 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.