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) | 8.559 | 10.747 | 15.564 | 90.00 | 103.51 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.589 | 10.625 | 15.260 | 90.00 | 103.26 | 90.00 | -896.125 eV | 0.60% | Download CIF |
| MACE-OFF | P21 (4) | 8.459 | 10.291 | 15.253 | 90.00 | 103.62 | 90.00 | -99029.288 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21 (4) | 8.541 | 10.706 | 15.530 | 90.00 | 103.47 | 90.00 | -892.523 eV | 0.14% | Download CIF |
| GAFF+MACE | P21 (4) | 8.853 | 10.510 | 14.900 | 90.00 | 105.21 | 90.00 | -896.157 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.536 | 10.340 | 15.025 | 90.00 | 106.27 | 90.00 | -99029.260 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21 (4) | 8.532 | 10.787 | 15.251 | 90.00 | 106.23 | 90.00 | -892.407 eV | 0.70% | 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.