├── LICENSE ├── POT └── AL_POT.tar.gz ├── README.md ├── data ├── .gitkeep └── traj.tar.gz ├── environment.yml ├── images ├── .gitkeep └── Active_Learning.png └── workflow ├── .gitkeep ├── BayesOpt_SOAP.py └── activesample.py /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/argonne-lcf/active-learning-md/HEAD/LICENSE -------------------------------------------------------------------------------- /POT/AL_POT.tar.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/argonne-lcf/active-learning-md/HEAD/POT/AL_POT.tar.gz -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/argonne-lcf/active-learning-md/HEAD/README.md -------------------------------------------------------------------------------- /data/.gitkeep: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /data/traj.tar.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/argonne-lcf/active-learning-md/HEAD/data/traj.tar.gz -------------------------------------------------------------------------------- /environment.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/argonne-lcf/active-learning-md/HEAD/environment.yml -------------------------------------------------------------------------------- /images/.gitkeep: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /images/Active_Learning.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/argonne-lcf/active-learning-md/HEAD/images/Active_Learning.png -------------------------------------------------------------------------------- /workflow/.gitkeep: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /workflow/BayesOpt_SOAP.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/argonne-lcf/active-learning-md/HEAD/workflow/BayesOpt_SOAP.py -------------------------------------------------------------------------------- /workflow/activesample.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/argonne-lcf/active-learning-md/HEAD/workflow/activesample.py --------------------------------------------------------------------------------