apax-hub / apax
A flexible and performant framework for training machine learning potentials.
☆19Updated this week
Alternatives and similar repositories for apax
Users that are interested in apax are comparing it to the libraries listed below
Sorting:
- tools for graph-based machine-learning potentials in jax☆24Updated last year
- Particle-mesh based calculations of long-range interactions in JAX☆17Updated 3 months ago
- JAX-based framework for Lattice Hamiltonian simulation☆17Updated last month
- ☆12Updated last year
- Material of the seminar "Julia for Materials Modelling"☆29Updated last year
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆16Updated this week
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆56Updated this week
- Draft for my book about implementing density functional theory☆19Updated last month
- ☆16Updated 5 months ago
- ☆12Updated last year
- ☆21Updated last year
- NIST Interatomic Potential Repository property calculation tools☆12Updated last month
- ☆16Updated last week
- Extended XYZ read/write support for Julia☆16Updated 5 months ago
- Atomic Cluster Expansion for Modelling Invariant Atomic Properties☆22Updated last month
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆20Updated 10 months ago
- Fast, hackable molecular integrals☆12Updated last year
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 3 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆39Updated last week
- A widget to visualize and edit atomic structures in Jupyter Notebook☆32Updated 2 months ago
- An implementation of SchNet in JAX and JAX-MD.☆17Updated 3 years ago
- MESS: Modern Electronic Structure Simulations☆20Updated 7 months ago
- plane wave basis set density functional thoery code☆19Updated last month
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆20Updated 6 months ago
- Parameterisation of Equivariant Properties of Particle Systems☆65Updated 5 months ago
- A generic and fast solver of mode-coupling theory-like integrodifferential equations☆18Updated last month
- Cross-platform Optimizer for ML Interatomic Potentials☆14Updated 6 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 9 months ago
- Solve the N-D time-independent Schrödinger equation for a single particle.☆10Updated 5 years ago
- A demo code for implementation of differentiable thermodynamic modeling in JAX.☆10Updated 3 years ago