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 (5) | 22.510 | 5.974 | 13.266 | 90.00 | 96.86 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 22.671 | 6.196 | 12.788 | 90.00 | 95.92 | 90.00 | -1181.286 eV | 1.43% | Download CIF |
| MACE-OFF | C2 (5) | 21.864 | 5.917 | 13.067 | 90.00 | 94.26 | 90.00 | -128631.541 kJ/mol | 1.13% | Download CIF |
| UMA Best | C2 (5) | 22.468 | 5.971 | 13.262 | 90.00 | 96.73 | 90.00 | -1180.701 eV | 0.06% | Download CIF |
| GAFF+MACE | C2 (5) | 22.074 | 6.135 | 13.015 | 90.00 | 94.37 | 90.00 | -1180.747 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 21.914 | 5.919 | 13.005 | 90.00 | 94.92 | 90.00 | -128631.751 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | C2 (5) | 22.191 | 5.977 | 13.176 | 90.00 | 96.36 | 90.00 | -1180.610 eV | 0.40% | 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.