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) | 13.286 | 21.567 | 19.811 | 90.00 | 117.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.128 | 20.928 | 19.541 | 90.00 | 117.44 | 90.00 | -3224.655 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 13.183 | 21.178 | 19.559 | 90.00 | 118.31 | 90.00 | -402169.707 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 13.268 | 21.461 | 19.731 | 90.00 | 117.84 | 90.00 | -3214.524 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.448 | 20.569 | 19.545 | 90.00 | 119.09 | 90.00 | -3223.946 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.311 | 20.778 | 19.437 | 90.00 | 119.22 | 90.00 | -402169.678 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.482 | 21.039 | 19.772 | 90.00 | 118.95 | 90.00 | -3213.935 eV | 0.81% | 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.