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) | 9.758 | 13.707 | 10.814 | 90.00 | 105.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.411 | 13.214 | 10.216 | 90.00 | 105.29 | 90.00 | -953.070 eV | 2.12% | Download CIF |
| MACE-OFF | P21/c (14) | 9.659 | 13.041 | 10.554 | 90.00 | 106.22 | 90.00 | -102263.248 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 9.774 | 13.558 | 10.797 | 90.00 | 105.39 | 90.00 | -948.606 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.222 | 13.467 | 10.051 | 90.00 | 103.26 | 90.00 | -953.087 eV | 2.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.610 | 13.050 | 10.492 | 90.00 | 105.36 | 90.00 | -102263.260 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.612 | 13.615 | 10.641 | 90.00 | 103.73 | 90.00 | -948.644 eV | 0.78% | 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.