MihailBogojeski / ml-dft
A package for density functional approximation using machine learning.
☆25Updated 4 years ago
Alternatives and similar repositories for ml-dft:
Users that are interested in ml-dft are comparing it to the libraries listed below
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆48Updated last month
- A software for automating materials science computations☆30Updated last month
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- ☆21Updated last year
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last month
- Basis set optimization library for quantum chemistry☆34Updated last year
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated last month
- A framework for performing active learning for training machine-learned interatomic potentials.☆32Updated 4 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 7 months ago
- ☆19Updated 2 years ago
- ☆21Updated 5 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 5 months ago
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 2 years ago
- Public releases of the NeuralIL differentiable neural-network force field☆13Updated 6 months ago
- Compute neighbor lists for atomistic systems☆49Updated 2 weeks ago
- Moment Invariants Local Atomic Descriptor☆31Updated 7 months ago
- Python library written in C++ for calculation of local atomic structural environment☆60Updated 6 months ago
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated this week
- Code for performing adversarial attacks on atomistic systems using NN potentials☆36Updated 2 years ago
- ⚛ download and manipulate atomistic datasets☆43Updated 3 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 7 months ago
- ☆44Updated 9 months ago
- polygon (ring network) discovery from XYZ files☆10Updated 8 years ago
- An ecosystem for digital reticular chemistry☆47Updated 6 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- DeePMD-kit plugin for various graph neural network models☆32Updated this week
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 2 weeks ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated last week