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) | 9.973 | 15.209 | 7.678 | 90.00 | 101.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.459 | 14.457 | 7.332 | 90.00 | 100.57 | 90.00 | -759.068 eV | 2.44% | Download CIF |
| MACE-OFF | P21/c (14) | 9.871 | 15.092 | 7.543 | 90.00 | 100.74 | 90.00 | -101045.798 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 9.975 | 15.216 | 7.680 | 90.00 | 101.09 | 90.00 | -756.209 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.561 | 14.412 | 7.282 | 90.00 | 100.81 | 90.00 | -759.070 eV | 2.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.871 | 15.217 | 7.485 | 90.00 | 101.19 | 90.00 | -101045.744 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.031 | 15.172 | 7.668 | 90.00 | 101.33 | 90.00 | -756.175 eV | 0.18% | 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.