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) | 6.677 | 22.125 | 8.102 | 90.00 | 91.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.474 | 21.751 | 8.025 | 90.00 | 90.31 | 90.00 | -833.927 eV | 1.07% | Download CIF |
| MACE-OFF | P21/c (14) | 6.620 | 21.408 | 7.915 | 90.00 | 93.08 | 90.00 | -93674.723 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 6.680 | 22.137 | 8.104 | 90.00 | 91.70 | 90.00 | -828.717 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.188 | 22.721 | 8.117 | 90.00 | 91.87 | 90.00 | -834.043 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.890 | 21.629 | 7.663 | 90.00 | 93.03 | 90.00 | -93674.668 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.771 | 22.755 | 7.870 | 90.00 | 96.59 | 90.00 | -828.428 eV | 1.64% | 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.