lab-cosmo / jax-pmeLinks
Particle-mesh based calculations of long-range interactions in JAX
☆19Updated last week
Alternatives and similar repositories for jax-pme
Users that are interested in jax-pme are comparing it to the libraries listed below
Sorting:
- MESS: Modern Electronic Structure Simulations☆43Updated 2 months ago
- Training Neural Network potentials through customizable routines in JAX.☆56Updated 4 months ago
- ☆23Updated 2 years ago
- Compute neighbor lists for atomistic systems☆68Updated 3 weeks ago
- Equivariant machine learning interatomic potentials in JAX.☆80Updated last week
- Particle-mesh based calculations of long-range interactions in PyTorch☆64Updated last month
- ☆22Updated 6 months ago
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆14Updated 2 weeks ago
- Computing representations for atomistic machine learning☆74Updated 2 weeks ago
- ☆12Updated 9 months ago
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget.☆52Updated 2 weeks ago
- Atomistic machine learning models you can use everywhere for everything☆31Updated this week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated this week
- ⚛ download and manipulate atomistic datasets☆48Updated last week
- Zero Shot Molecular Generation via Similarity Kernels☆28Updated 3 months ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆36Updated last year
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆79Updated 2 weeks ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆22Updated last month
- ☆29Updated this week
- ☆31Updated last week
- ☆64Updated 3 weeks ago
- Moment Invariants Local Atomic Descriptor☆33Updated last year
- Pretrained model for molecular wavefunctions☆46Updated 4 months ago
- A flexible and performant framework for training machine learning potentials.☆30Updated last week
- MACE-OFF23 models☆53Updated 10 months ago
- N-Dimensional MD engine with symmetry group constraints written in C☆50Updated last year
- ☆31Updated 2 months ago
- tools for graph-based machine-learning potentials in jax☆25Updated last year
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated last year
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Updated last year