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) | 14.863 | 5.117 | 20.230 | 90.00 | 101.40 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.967 | 5.441 | 19.906 | 90.00 | 91.37 | 90.00 | -1027.811 eV | 3.26% | Download CIF |
| MACE-OFF Best | C2/c (15) | 14.904 | 5.046 | 20.193 | 90.00 | 101.29 | 90.00 | -163679.235 kJ/mol | 0.32% | Download CIF |
| UMA | C2/c (15) | 14.962 | 5.167 | 20.534 | 90.00 | 101.32 | 90.00 | -1022.912 eV | 0.53% | Download CIF |
| GAFF+MACE | C2 (5) | 13.912 | 5.505 | 19.720 | 90.00 | 90.62 | 90.00 | -1027.820 eV | 3.75% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 14.924 | 4.937 | 20.458 | 90.00 | 102.59 | 90.00 | -163679.343 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | C2 (5) | 14.770 | 5.319 | 20.566 | 90.00 | 100.31 | 90.00 | -1022.735 eV | 1.14% | 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.