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) | 7.881 | 17.684 | 10.973 | 90.00 | 102.29 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.881 | 17.684 | 10.973 | 90.00 | 102.29 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 7.747 | 17.210 | 11.083 | 90.00 | 103.72 | 90.00 | -144103.793 kJ/mol | 1.03% | Download CIF |
| UMA | P21/c (14) | 7.899 | 17.717 | 10.997 | 90.00 | 102.29 | 90.00 | -954.086 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.881 | 17.684 | 10.973 | 90.00 | 102.29 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.665 | 15.621 | 11.690 | 90.00 | 102.70 | 90.00 | -144103.832 kJ/mol | 3.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.953 | 16.100 | 11.891 | 90.00 | 103.26 | 90.00 | -953.741 eV | 3.13% | 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.