lab-cosmo / jax-pme
Particle-mesh based calculations of long-range interactions in JAX
☆12Updated last month
Alternatives and similar repositories for jax-pme:
Users that are interested in jax-pme are comparing it to the libraries listed below
- Particle-mesh based calculations of long-range interactions in PyTorch☆30Updated this week
- Compute neighbor lists for atomistic systems☆33Updated last month
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated 10 months ago
- tools for graph-based machine-learning potentials in jax☆18Updated 9 months ago
- ☆21Updated last year
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆55Updated this week
- helPME: an efficient library for particle mesh Ewald☆27Updated 2 years ago
- Training Neural Network potentials through customizable routines in JAX.☆22Updated last week
- MACE-OFF23 models☆28Updated 9 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆66Updated 3 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated last week
- ⚛ download and manipulate atomistic datasets☆39Updated last month
- Machine learning interatomic potential for condensed-phase reactive chemistry☆16Updated 7 months ago
- Computing representations for atomistic machine learning☆64Updated last week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆14Updated 2 months ago
- MLP training for molecular systems☆41Updated last month
- MACE_Osaka24 models☆12Updated last month
- ☆23Updated 9 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆28Updated 2 years ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆21Updated 5 months ago
- ☆21Updated 9 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last week
- QM/MM Study Group☆13Updated 5 years ago
- An implementation of SchNet in JAX and JAX-MD.☆17Updated 2 years ago
- Auto-differentiated descriptors using Enzyme☆12Updated 3 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆14Updated 5 months ago
- MESS: Modern Electronic Structure Simulations☆24Updated 3 months ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- python workflow toolkit☆37Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆80Updated this week