bhimmetoglu / RoboBohrLinks
Machine learning framework for electronic structure prediction of molecules
☆19Updated 7 years ago
Alternatives and similar repositories for RoboBohr
Users that are interested in RoboBohr are comparing it to the libraries listed below
Sorting:
- Databases and Interoperability in Quantum Chemistry☆13Updated 7 years ago
- NIST Interatomic Potential Repository property calculation tools☆23Updated last year
- Materials informatics framework for ab initio data repositories☆18Updated 2 years ago
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…☆40Updated last week
- Molecular dynamics trajectory analysis in Tensorflow☆38Updated 8 years ago
- Benchmark data for density-functional theory method development.☆15Updated last month
- AC 209 Data Science Final project - A data driven, Quantum Mechanical understanding of Chemistry AKA Trying to make sense of 134k quantum…☆17Updated 10 years ago
- ☆15Updated 5 years ago
- Automatically differentiable atomistic potentials for molecular simulations☆55Updated 6 years ago
- Using Gomacs from IPython notebook☆19Updated 11 years ago
- Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids☆34Updated 2 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…☆23Updated 8 years ago
- MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers…☆23Updated last year
- Nudged-Elastic Band implementation in python☆24Updated 8 years ago
- merges pymatgen, custodian, and FireWorks into a custom workflow for Materials Project☆24Updated 5 years ago
- a Python3 library for ML modeling materials properties☆11Updated 5 years ago
- Deep Learning package for Python☆25Updated 7 years ago
- Tools for performing vibrational analysis on molecular systems.☆17Updated last year
- COMP6 Benchmark dataset for ML potentials☆40Updated 6 years ago
- Make periodic table map plots and pettifor-style trend plots.☆28Updated 7 years ago
- Path integral quantum Monte Carlo☆27Updated 11 years ago
- ParFit automates the process of fitting molecular-mechanics parameters to data obtained by ab-initio calculations.☆9Updated 7 years ago
- Quantum Chemistry Laboratory package☆20Updated 3 years ago
- Plug-in to accelerate Quantum ESPRESSO v5 using NVIDIA GPU☆30Updated 8 years ago
- A Universal Force Engine☆36Updated 6 years ago
- Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size☆24Updated 8 years ago
- Molecular Dynamics in the Open☆79Updated 2 months ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- A molecule viewer with cavity computation☆15Updated last month
- ML4Chem: Machine Learning for Chemistry and Materials☆97Updated 6 months ago