CompPhysVienna / MLSummerSchoolVienna2022Links
ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"
☆39Updated 3 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…☆107Updated last year
- PySCF with auto-differentiation☆87Updated last week
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆118Updated 3 years ago
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆63Updated 3 weeks ago
- ☆17Updated last month
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆41Updated 3 years ago
- Pretrained model for molecular wavefunctions☆44Updated 3 months ago
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆29Updated 5 months ago
- QMCPACK Users Workshop 2019☆13Updated 6 years ago
- A fully autodifferentiable and variational HF☆42Updated 5 years ago
- A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.☆31Updated 6 months ago
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆36Updated last week
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated last year
- variational free-energy of dense hydrogen☆13Updated 2 years ago
- DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electr…☆62Updated 6 months ago
- Calculate observables from neural network-based VMC (NN-VMC).☆17Updated 6 months ago
- MESS: Modern Electronic Structure Simulations☆20Updated last year
- Fast and flexible nonadiabatic molecular dynamics in Julia!☆65Updated last week
- Extended DeepH (xDeepH) method for magnetic materials.☆38Updated 2 years ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆69Updated last year
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆35Updated last year
- ☆21Updated last year
- graph2mat: Graph to matrix conversion☆16Updated 2 weeks ago
- Mathematical Introduction to Electronic Structure Theory☆47Updated 6 years ago
- plane wave basis set density functional thoery code☆19Updated 5 months ago
- Solve the N-D time-independent Schrödinger equation for a single particle.☆10Updated 5 years ago
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget.☆44Updated last week
- Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"☆16Updated 4 years ago
- Implementation of a machine learned density functional☆35Updated last year
- A library combining solid quantum Monte Carlo and neural network.☆46Updated 10 months ago