bhimmetoglu / RoboBohrLinks
Machine learning framework for electronic structure prediction of molecules
☆19Updated 8 years ago
Alternatives and similar repositories for RoboBohr
Users that are interested in RoboBohr are comparing it to the libraries listed below
Sorting:
- ☆15Updated 5 years ago
- Path integral quantum Monte Carlo☆27Updated 11 years ago
- NIST Interatomic Potential Repository property calculation tools☆24Updated 4 months ago
- Molecular dynamics trajectory analysis in Tensorflow☆37Updated 8 years ago
- ☆62Updated 2 years ago
- a Python3 library for ML modeling materials properties☆11Updated 6 years ago
- AC 209 Data Science Final project - A data driven, Quantum Mechanical understanding of Chemistry AKA Trying to make sense of 134k quantum…☆18Updated 10 years ago
- COMmon Bayesian Optimization☆159Updated 4 years ago
- Databases and Interoperability in Quantum Chemistry☆13Updated 7 years ago
- plug-n-play black box optimizer for high-throughput computing☆51Updated 2 years ago
- The new generation molecular viewer for IPython notebook☆82Updated 5 years ago
- Python input file generators for Avogadro 2☆15Updated last month
- DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials☆22Updated 7 years ago
- A Universal Force Engine☆36Updated 7 years ago
- Main page for the 'atomagined' database. The 'atomagined' database contains synthetic atomic-resolution HAADF STEM images for select ICSD…☆14Updated 5 years ago
- python enhancements of ase.calculators.vasp☆28Updated 9 years ago
- Python energy landscape explorer☆99Updated 2 weeks ago
- Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite☆19Updated last year
- A random forest☆47Updated 9 months ago
- Course repository for 06-640 - Molecular simulation☆25Updated 13 years ago
- Tensorflow + Molecules = TensorMol☆275Updated 4 years ago
- A simple web GUI for DeepChem☆62Updated 2 years ago
- Forge is the Python package to access data in the Materials Data Facility☆31Updated 3 years ago
- A project to enable optimization of molecules by transforming them to and from a continuous representation.☆155Updated 8 years ago
- Plug-in to accelerate Quantum ESPRESSO v5 using NVIDIA GPU☆30Updated 8 years ago
- Automatically differentiable atomistic potentials for molecular simulations☆56Updated 7 years ago
- Deep Tensor Neural Network☆78Updated 8 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…☆22Updated 8 years ago
- Molcas wavefunction assistent☆13Updated 4 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆100Updated last year