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 (4) | 12.392 | 10.639 | 20.081 | 90.00 | 91.51 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 12.392 | 10.639 | 20.081 | 90.00 | 91.51 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21 (4) | 12.097 | 10.220 | 19.584 | 90.00 | 90.59 | 90.00 | -189904.767 kJ/mol | 1.55% | Download CIF |
| UMA | P21 (4) | 12.379 | 10.631 | 20.068 | 90.00 | 91.48 | 90.00 | -1724.126 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 12.392 | 10.639 | 20.081 | 90.00 | 91.51 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.040 | 10.440 | 19.586 | 90.00 | 90.72 | 90.00 | -189904.645 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21 (4) | 12.201 | 10.586 | 19.790 | 90.00 | 91.41 | 90.00 | -1724.101 eV | 0.59% | 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.