darkreactions / DRPLinks
☆62Updated 3 years ago
Alternatives and similar repositories for DRP
Users that are interested in DRP are comparing it to the libraries listed below
Sorting:
- Forge is the Python package to access data in the Materials Data Facility☆31Updated 3 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆100Updated last year
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆99Updated 3 years ago
- A knowledge graph for Materials Science.☆75Updated last year
- COMP6 Benchmark dataset for ML potentials☆40Updated 7 years ago
- Deep learning meets molecular dynamics.☆186Updated 6 years ago
- Tensorflow + Molecules = TensorMol☆276Updated 5 years ago
- python simulation interface for molecular modeling☆103Updated 3 years ago
- Notebook-integrated tools for molecular simulation and visualization☆172Updated 7 years ago
- A library to interface molecules and machine learning.☆62Updated 6 years ago
- Statistical models for biomolecular dynamics☆161Updated 5 years ago
- Phoenics: Bayesian optimization for efficient experiment planning☆95Updated 6 years ago
- Reference implementation in python for Citrination api☆14Updated 4 years ago
- ANI-1 neural net potential with python interface (ASE)☆226Updated last year
- Installable VMD as a python module☆148Updated 8 months ago
- Quantum mechanical descriptor generation☆55Updated 5 years ago
- Deep Tensor Neural Network☆78Updated 8 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated 2 years ago
- ChemML is a machine learning and informatics program suite for the chemical and materials sciences.☆171Updated 2 months ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆62Updated last year
- Winter is coming...☆14Updated 7 years ago
- Conda build recipe for the rdkit☆51Updated 4 years ago
- Python energy landscape explorer☆100Updated 2 months ago
- DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials☆23Updated 8 years ago
- How to analyze molecular dynamics data with PyEMMA☆82Updated 6 years ago
- A Python based code to construct a Sorted Coulomb matrix from Smile strings (CSV input) of molecules . An optional scikit-learn is invoke…☆21Updated 9 years ago
- ☆63Updated 3 years ago
- Systematic force field optimization.☆157Updated last year
- A package for atom-typing as well as applying and disseminating forcefields☆140Updated last week
- An interactive structure/property explorer for materials and molecules☆167Updated this week