bhimmetoglu / RoboBohr
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
- Benchmark data for density-functional theory method development.☆14Updated last month
- AC 209 Data Science Final project - A data driven, Quantum Mechanical understanding of Chemistry AKA Trying to make sense of 134k quantum…☆16Updated 9 years ago
- Ab Initio Energies☆10Updated last month
- a Python3 library for ML modeling materials properties☆11Updated 5 years ago
- A Universal Force Engine☆36Updated 6 years ago
- NIST Interatomic Potential Repository property calculation tools☆22Updated 11 months ago
- Databases and Interoperability in Quantum Chemistry☆13Updated 7 years ago
- Automatically differentiable atomistic potentials for molecular simulations☆55Updated 6 years ago
- Materials informatics framework for ab initio data repositories☆18Updated 2 years ago
- Assets for the 2017 Materials Project workshop☆20Updated 7 years ago
- High throughput workflow tools for characterizing 2D materials in VASP.☆21Updated last year
- ☆15Updated 5 years ago
- Molecular dynamics trajectory analysis in Tensorflow☆37Updated 7 years ago
- Block implements the density matrix renormalization group (DMRG) algorithm for quantum chemistry.☆33Updated last year
- Path integral quantum Monte Carlo☆27Updated 11 years ago
- A tool to read and operate OpenMX HKS (Kohn-Sham Hamiltonian) files☆15Updated 4 years ago
- Deep Learning package for Python☆25Updated 7 years ago
- Tools for performing vibrational analysis on molecular systems.☆16Updated last year
- ☆22Updated 3 months ago
- The new generation molecular viewer for IPython notebook☆82Updated 4 years ago
- Python Materials Discovery Framework☆71Updated last year
- merges pymatgen, custodian, and FireWorks into a custom workflow for Materials Project☆23Updated 5 years ago
- Examples of using the Atomic Simulation Environment☆33Updated 9 years ago
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 2 years ago
- The mainline development distribution for QWalk☆35Updated 5 years ago
- ☆21Updated 5 years ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆97Updated 2 years ago
- Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.☆154Updated last year
- ☆11Updated 4 years ago
- Reference implementation in python for Citrination api☆14Updated 3 years ago