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) | 34.026 | 8.186 | 13.200 | 90.00 | 94.28 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 31.617 | 8.208 | 13.195 | 90.00 | 93.34 | 90.00 | -2451.374 eV | 1.32% | Download CIF |
| MACE-OFF | C2/c (15) | 33.447 | 8.122 | 12.951 | 90.00 | 95.85 | 90.00 | -282471.801 kJ/mol | 0.87% | Download CIF |
| UMA Best | C2/c (15) | 33.597 | 8.187 | 13.050 | 90.00 | 96.01 | 90.00 | -2443.810 eV | 0.56% | Download CIF |
| GAFF+MACE | C2/c (15) | 31.636 | 8.225 | 13.165 | 90.00 | 93.96 | 90.00 | -2451.347 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 32.228 | 8.024 | 13.072 | 90.00 | 95.10 | 90.00 | -282472.161 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | C2/c (15) | 32.609 | 8.244 | 13.190 | 90.00 | 96.26 | 90.00 | -2443.736 eV | 1.01% | 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.