CompPhysVienna / MLSummerSchoolVienna2022
ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"
☆36Updated 2 years ago
Alternatives and similar repositories for MLSummerSchoolVienna2022:
Users that are interested in MLSummerSchoolVienna2022 are comparing it to the libraries listed below
- PySCF with auto-differentiation☆79Updated this week
- Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"☆14Updated 4 years ago
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆41Updated 2 years ago
- Mathematical Introduction to Electronic Structure Theory☆45Updated 6 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆110Updated 3 years ago
- variational free-energy of dense hydrogen☆12Updated last year
- MESS: Modern Electronic Structure Simulations☆19Updated 6 months ago
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆55Updated 2 months ago
- A fully autodifferentiable and variational HF☆41Updated 4 years ago
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆26Updated this week
- ☆16Updated 4 months ago
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆94Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆49Updated last week
- Reference implementation of "Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions" (ICLR, 2022) and "Sampling-f…☆30Updated 10 months ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- Basis set optimization library for quantum chemistry☆34Updated 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…☆54Updated 3 months ago
- A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.☆28Updated last month
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆18Updated 5 months ago
- Equivariant machine learning interatomic potentials in JAX.☆72Updated last year
- ☆25Updated 2 years ago
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Updated 4 years ago
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆34Updated last week
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆65Updated 7 months ago
- ☆23Updated last year
- MESS: Modern Electronic Structure Simulations☆27Updated 2 weeks ago
- The course materials for "Machine Learning in Chemistry 101"☆76Updated 4 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆47Updated 6 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆25Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆36Updated 2 years ago