balintmate / neural-thermodynamic-integrationLinks
☆12Updated 9 months ago
Alternatives and similar repositories for neural-thermodynamic-integration
Users that are interested in neural-thermodynamic-integration are comparing it to the libraries listed below
Sorting:
- Particle-mesh based calculations of long-range interactions in PyTorch☆64Updated last month
- train and use graph-based ML models of potential energy surfaces☆114Updated this week
- Atomistic machine learning models you can use everywhere for everything☆31Updated this week
- Particle-mesh based calculations of long-range interactions in JAX☆19Updated last week
- MESS: Modern Electronic Structure Simulations☆43Updated 2 months ago
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆14Updated 2 weeks ago
- MACE-OFF23 models☆53Updated 10 months ago
- MLP training for molecular systems☆54Updated 2 weeks ago
- ☆64Updated 3 weeks ago
- ☆31Updated 2 months ago
- ☆23Updated 2 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆79Updated 2 weeks ago
- ☆31Updated last week
- Compute neighbor lists for atomistic systems☆68Updated 3 weeks ago
- MACE_Osaka24 models☆21Updated 11 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated this week
- Training Neural Network potentials through customizable routines in JAX.☆56Updated 4 months ago
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- Collection of Tutorials on Machine Learning Interatomic Potentials☆23Updated last year
- Algorithms to analyze and predict molecular structures☆24Updated 5 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated last week
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆21Updated 7 months ago
- ☆13Updated 11 months ago
- Equivariant machine learning interatomic potentials in JAX.☆80Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆109Updated this week
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆38Updated 11 months ago
- ⚛ download and manipulate atomistic datasets☆48Updated last week
- ☆108Updated this week
- python workflow toolkit☆45Updated this week
- Flow matching for accelerated simulation of atomic transport☆51Updated last month