diff --git a/README.md b/README.md index de8e415..36512e4 100644 --- a/README.md +++ b/README.md @@ -1,5 +1,5 @@ **__ Update 6/10/24 __** -We release new code, suaitable for large molecules and perioric calculations. Old code available in the **old** branch. Models were re-compiled and are not compatible with the new code. +We release new code, suitable for large molecules and perioric calculations. Old code available in the **old** branch. Models were re-compiled and are not compatible with the new code. # AIMNet2 Calculator: Fast, Accurate Molecular Simulations @@ -35,6 +35,51 @@ python setup.py install ### 2. Available interfaces +#### MLatom [[https://github.com/dralgroup/mlatom]](https://github.com/dralgroup/mlatom) + +AIMNet2 is available in MLatom (general-purpose package for AI-enhanced computational chemistry) and can also be run in the web interface on https://XACScloud.com (no installation needed). + +Sample input file for MLatom calculations: + +``` +AIMNet2@wb97m-d3 +geomopt +xyzfile=' +2 + +H 0.000000 0.000000 0.363008 +H 0.000000 0.000000 -0.363008 +5 + +C 0.000000 0.000000 0.000000 +H 0.627580 0.627580 0.627580 +H -0.627580 -0.627580 0.627580 +H 0.627580 -0.627580 -0.627580 +H -0.627580 0.627580 -0.627580 +' +``` + +and via Python scripts: + +``` +import mlatom as ml +# read molecule from .xyz file +molDB = ml.data.molecular_database.from_xyz_file('sp.xyz') + +# define method +method = mlatom.models.methods(method='AIMNet2@wb97m-d3') + +method.predict( + molecular_database=molDB, + calculate_energy=True, + calculate_energy_gradients=True, + calculate_hessian=True) + +print(f'Energy in Hartree for molecule 0: {molDB[0].energy}') +print(f'Gradients in Hartree/Angstrom for molecule 1: {molDB[1].get_energy_gradients()}') +print(f'Hessian in Hartree/Angstrom^-2 for molecule 1: {molDB[1].hessian}) +``` + #### ASE [[https://wiki.fysik.dtu.dk/ase]](https://wiki.fysik.dtu.dk/ase) ```