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/c (14) | 15.261 | 19.409 | 15.676 | 90.00 | 117.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.284 | 18.540 | 15.428 | 90.00 | 118.10 | 90.00 | -2650.267 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 15.443 | 18.475 | 15.457 | 90.00 | 118.29 | 90.00 | -303132.413 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 15.412 | 19.004 | 15.536 | 90.00 | 117.73 | 90.00 | -2634.333 eV | 0.70% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.856 | 17.422 | 15.535 | 90.00 | 118.06 | 90.00 | -2650.429 eV | 2.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.171 | 18.411 | 15.367 | 90.00 | 117.36 | 90.00 | -303133.779 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.234 | 18.902 | 15.486 | 90.00 | 116.92 | 90.00 | -2635.698 eV | 0.70% | 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.