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) | 8.429 | 15.689 | 13.238 | 90.00 | 101.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.080 | 15.274 | 13.459 | 90.00 | 103.35 | 90.00 | -1142.870 eV | 1.56% | Download CIF |
| MACE-OFF | P21/c (14) | 8.289 | 15.220 | 12.977 | 90.00 | 102.37 | 90.00 | -117291.934 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 8.419 | 15.677 | 13.240 | 90.00 | 101.53 | 90.00 | -1135.664 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.136 | 15.425 | 13.299 | 90.00 | 103.50 | 90.00 | -1142.661 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.293 | 15.350 | 12.965 | 90.00 | 102.20 | 90.00 | -117291.939 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.366 | 15.734 | 13.225 | 90.00 | 101.24 | 90.00 | -1135.541 eV | 0.23% | 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.