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 | C2/c (15) | 19.839 | 8.825 | 23.056 | 90.00 | 101.03 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.724 | 8.595 | 22.648 | 90.00 | 102.19 | 90.00 | -2578.024 eV | 0.93% | Download CIF |
| MACE-OFF | C2/c (15) | 19.117 | 8.602 | 22.927 | 90.00 | 102.31 | 90.00 | -270324.368 kJ/mol | 1.24% | Download CIF |
| UMA Best | C2/c (15) | 19.831 | 8.824 | 23.061 | 90.00 | 101.03 | 90.00 | -2568.709 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.499 | 8.697 | 22.609 | 90.00 | 104.67 | 90.00 | -2578.127 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.707 | 8.706 | 22.999 | 90.00 | 104.46 | 90.00 | -270324.438 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.904 | 9.015 | 23.295 | 90.00 | 103.78 | 90.00 | -2568.364 eV | 1.57% | 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.