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) | 25.220 | 8.112 | 25.240 | 90.00 | 91.02 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 24.890 | 8.266 | 24.065 | 90.00 | 91.03 | 90.00 | -3228.612 eV | 1.31% | Download CIF |
| MACE-OFF | C2/c (15) | 24.924 | 8.010 | 24.886 | 90.00 | 91.73 | 90.00 | -390248.934 kJ/mol | 0.70% | Download CIF |
| UMA Best | C2/c (15) | 25.222 | 8.113 | 25.242 | 90.00 | 91.02 | 90.00 | -3213.355 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.951 | 8.257 | 24.060 | 90.00 | 90.64 | 90.00 | -3228.656 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 24.810 | 7.997 | 24.553 | 90.00 | 92.01 | 90.00 | -390248.333 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | C2/c (15) | 24.970 | 8.021 | 24.884 | 90.00 | 91.21 | 90.00 | -3212.621 eV | 0.61% | 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.