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) | 15.590 | 9.661 | 13.720 | 90.00 | 112.55 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 15.956 | 9.540 | 13.306 | 90.00 | 114.16 | 90.00 | -1396.437 eV | 1.25% | Download CIF |
| MACE-OFF | C2/c (15) | 15.150 | 9.369 | 13.620 | 90.00 | 110.72 | 90.00 | -177482.856 kJ/mol | 1.27% | Download CIF |
| UMA Best | C2/c (15) | 15.688 | 9.721 | 13.807 | 90.00 | 112.73 | 90.00 | -1392.462 eV | 0.33% | Download CIF |
| GAFF+MACE | C2/c (15) | 15.956 | 9.529 | 13.319 | 90.00 | 114.21 | 90.00 | -1396.437 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 14.685 | 9.326 | 14.002 | 90.00 | 110.93 | 90.00 | -177482.879 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | C2/c (15) | 15.702 | 9.706 | 13.868 | 90.00 | 112.84 | 90.00 | -1392.452 eV | 0.40% | 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.