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) | 7.571 | 10.997 | 20.045 | 90.00 | 101.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.704 | 11.220 | 18.760 | 90.00 | 98.23 | 90.00 | -1155.267 eV | 2.01% | Download CIF |
| MACE-OFF | P21/c (14) | 7.414 | 10.698 | 19.666 | 90.00 | 100.79 | 90.00 | -118947.745 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 7.552 | 10.986 | 20.022 | 90.00 | 101.52 | 90.00 | -1148.100 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.852 | 11.122 | 18.226 | 90.00 | 94.49 | 90.00 | -1155.259 eV | 2.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.654 | 10.410 | 21.057 | 90.00 | 111.08 | 90.00 | -118947.633 kJ/mol | 2.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.877 | 10.584 | 21.607 | 90.00 | 110.88 | 90.00 | -1147.533 eV | 3.46% | 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.