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) | 19.604 | 26.139 | 4.227 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 19.253 | 27.171 | 4.035 | 90.00 | 90.00 | 90.00 | -1519.673 eV | 1.71% | Download CIF |
| MACE-OFF | Pnma (62) | 19.531 | 25.684 | 4.104 | 90.00 | 90.00 | 90.00 | -160045.710 kJ/mol | 0.84% | Download CIF |
| UMA Best | Pnma (62) | 19.616 | 26.154 | 4.228 | 90.00 | 90.00 | 90.00 | -1516.193 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.548 | 18.662 | 25.390 | 90.00 | 98.58 | 90.00 | -1518.975 eV | 101.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.295 | 19.099 | 25.309 | 90.00 | 98.74 | 90.00 | -160045.534 kJ/mol | 101.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.630 | 18.922 | 25.019 | 90.00 | 98.79 | 90.00 | -1515.929 eV | 100.12% | 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.