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 | P-1 (2) | 8.215 | 14.377 | 17.097 | 112.31 | 97.90 | 91.04 | - | - | Download CIF |
| MACE | P-1 (2) | 8.085 | 14.066 | 16.480 | 112.54 | 97.99 | 90.90 | -1193.147 eV | 1.27% | Download CIF |
| MACE-OFF | P-1 (2) | 8.112 | 14.110 | 16.704 | 112.20 | 97.73 | 91.00 | -153352.996 kJ/mol | 0.93% | Download CIF |
| UMA Best | P-1 (2) | 8.216 | 14.382 | 17.103 | 112.31 | 97.91 | 91.04 | -1184.251 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.990 | 14.241 | 16.708 | 115.22 | 99.06 | 90.00 | -1193.104 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.968 | 14.359 | 16.984 | 115.01 | 99.24 | 90.00 | -153352.868 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.089 | 14.459 | 17.280 | 114.73 | 99.12 | 90.00 | -1184.111 eV | 0.96% | 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.