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 | Cc (9) | 14.825 | 16.439 | 9.180 | 90.00 | 102.39 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 13.791 | 17.312 | 9.082 | 90.00 | 101.67 | 90.00 | -1436.404 eV | 2.29% | Download CIF |
| MACE-OFF | Cc (9) | 14.498 | 16.035 | 8.969 | 90.00 | 101.55 | 90.00 | -164025.386 kJ/mol | 1.24% | Download CIF |
| UMA Best | Cc (9) | 14.696 | 16.413 | 9.157 | 90.00 | 102.10 | 90.00 | -1431.807 eV | 0.24% | Download CIF |
| GAFF+MACE | Cc (9) | 13.911 | 17.253 | 9.071 | 90.00 | 101.75 | 90.00 | -1436.392 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 14.451 | 16.039 | 8.927 | 90.00 | 102.13 | 90.00 | -164025.392 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | Cc (9) | 14.702 | 16.287 | 9.112 | 90.00 | 102.73 | 90.00 | -1431.799 eV | 0.45% | 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.