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 | Pnma (62) | 15.357 | 6.080 | 6.099 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 15.259 | 6.289 | 6.095 | 90.00 | 90.00 | 90.00 | -403.807 eV | 0.69% | Download CIF |
| MACE-OFF | Pnma (62) | 15.461 | 6.122 | 6.035 | 90.00 | 90.00 | 90.00 | -55353.287 kJ/mol | 0.40% | Download CIF |
| UMA Best | Pnma (62) | 15.409 | 6.155 | 6.136 | 90.00 | 90.00 | 90.00 | -402.607 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.047 | 15.040 | 8.279 | 90.00 | 127.92 | 90.00 | -403.891 eV | 44.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.922 | 15.370 | 6.570 | 90.00 | 107.46 | 90.00 | -55352.992 kJ/mol | 38.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.132 | 15.180 | 6.939 | 90.00 | 107.80 | 90.00 | -402.160 eV | 38.90% | 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.