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 | P21 (4) | 10.280 | 10.274 | 10.758 | 90.00 | 96.23 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.476 | 9.911 | 10.655 | 90.00 | 94.37 | 90.00 | -753.186 eV | 1.24% | Download CIF |
| MACE-OFF | P21 (4) | 10.050 | 10.134 | 10.556 | 90.00 | 95.70 | 90.00 | -80330.091 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21 (4) | 10.255 | 10.255 | 10.724 | 90.00 | 96.19 | 90.00 | -748.475 eV | 0.13% | Download CIF |
| GAFF+MACE | P21 (4) | 10.549 | 9.873 | 10.610 | 90.00 | 95.02 | 90.00 | -753.165 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.952 | 10.054 | 10.656 | 90.00 | 97.04 | 90.00 | -80330.092 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21 (4) | 10.006 | 10.154 | 10.909 | 90.00 | 97.95 | 90.00 | -748.475 eV | 1.03% | 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.