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) | 19.530 | 5.749 | 13.712 | 90.00 | 105.22 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 19.615 | 5.369 | 13.428 | 90.00 | 107.90 | 90.00 | -994.962 eV | 1.77% | Download CIF |
| MACE-OFF | C2 (5) | 19.035 | 5.568 | 13.461 | 90.00 | 104.80 | 90.00 | -102368.203 kJ/mol | 1.29% | Download CIF |
| UMA Best | C2 (5) | 19.535 | 5.751 | 13.716 | 90.00 | 105.22 | 90.00 | -990.239 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 19.661 | 5.346 | 13.355 | 90.00 | 107.21 | 90.00 | -994.964 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 19.239 | 5.539 | 13.330 | 90.00 | 104.19 | 90.00 | -102368.204 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | C2 (5) | 19.918 | 5.737 | 13.271 | 90.00 | 104.52 | 90.00 | -990.197 eV | 0.97% | 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.