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) | 6.446 | 8.210 | 16.560 | 90.00 | 98.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.876 | 8.112 | 17.148 | 90.00 | 101.10 | 90.00 | -554.478 eV | 2.14% | Download CIF |
| MACE-OFF | P21/c (14) | 6.429 | 8.015 | 16.505 | 90.00 | 97.55 | 90.00 | -113562.423 kJ/mol | 0.58% | Download CIF |
| UMA | P21/c (14) | 6.659 | 8.623 | 16.575 | 90.00 | 99.15 | 90.00 | -558.738 eV | 1.47% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.896 | 8.025 | 17.277 | 90.00 | 100.96 | 90.00 | -554.464 eV | 2.49% | Download CIF |
| GAFF+MACE-OFF Best | P21/c (14) | 6.431 | 8.005 | 16.528 | 90.00 | 97.46 | 90.00 | -113562.436 kJ/mol | 0.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.651 | 8.632 | 16.589 | 90.00 | 98.75 | 90.00 | -558.726 eV | 1.44% | 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.