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 | P-1 (2) | 10.743 | 10.941 | 14.723 | 100.08 | 102.45 | 110.33 | - | - | Download CIF |
| MACE | P-1 (2) | 10.099 | 10.841 | 15.095 | 100.79 | 101.52 | 111.20 | -1033.585 eV | 1.81% | Download CIF |
| MACE-OFF | P-1 (2) | 10.531 | 10.665 | 14.460 | 99.87 | 104.42 | 110.30 | -118602.697 kJ/mol | 1.25% | Download CIF |
| UMA Best | P-1 (2) | 10.687 | 10.891 | 14.706 | 100.04 | 103.33 | 110.29 | -1029.444 eV | 0.27% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.109 | 10.820 | 15.100 | 101.15 | 101.31 | 111.01 | -1033.584 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.573 | 10.834 | 14.280 | 103.64 | 100.64 | 112.02 | -118602.738 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.790 | 11.030 | 14.579 | 102.15 | 101.15 | 112.12 | -1029.397 eV | 0.85% | 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.