CompPhysVienna / MLSummerSchoolVienna2022Links
ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"
☆39Updated 2 years ago
Alternatives and similar repositories for MLSummerSchoolVienna2022
Users that are interested in MLSummerSchoolVienna2022 are comparing it to the libraries listed below
Sorting:
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆101Updated last year
- DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electr…☆56Updated 2 months ago
- ☆16Updated 6 months ago
- PySCF with auto-differentiation☆81Updated last week
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆113Updated 3 years ago
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆40Updated 3 years ago
- variational free-energy of dense hydrogen☆12Updated last year
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆57Updated last month
- Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"☆14Updated 4 years ago
- Reference implementation of "Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions" (ICLR, 2022) and "Sampling-f…☆30Updated last year
- Equivariant machine learning interatomic potentials in JAX.☆73Updated 2 months ago
- A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.☆30Updated last month
- Mathematical Introduction to Electronic Structure Theory☆46Updated 6 years ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated 7 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆52Updated this week
- Robust NN MD simulator☆20Updated last year
- QMCPACK Users Workshop 2019☆13Updated 6 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆28Updated last month
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 3 years ago
- Fast and flexible nonadiabatic molecular dynamics in Julia!☆63Updated this week
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 3 months ago
- Material of the seminar "Julia for Materials Modelling"☆29Updated 2 years ago
- MESS: Modern Electronic Structure Simulations☆20Updated 9 months ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆65Updated 10 months ago
- A fully autodifferentiable and variational HF☆42Updated 5 years ago
- Implementation of a machine learned density functional☆35Updated last year
- Basis set optimization library for quantum chemistry☆35Updated last year
- python workflow toolkit☆40Updated 4 months ago
- Python library for real space quantum Monte Carlo☆90Updated 3 weeks ago