ulissigroup / amptorchLinks
AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch
☆60Updated last year
Alternatives and similar repositories for amptorch
Users that are interested in amptorch are comparing it to the libraries listed below
Sorting:
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆76Updated 3 years ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆81Updated 3 years ago
- Active Learning for Machine Learning Potentials☆55Updated last year
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆27Updated 3 years ago
- The course materials for "Machine Learning in Chemistry 101"☆78Updated 4 years ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 5 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆52Updated this week
- ☆58Updated last month
- COMP6 Benchmark dataset for ML potentials☆40Updated 6 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆55Updated 3 months ago
- ☆31Updated 3 years ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆36Updated 2 months ago
- Collection of tutorials to use the MACE machine learning force field.☆47Updated 9 months ago
- ☆32Updated 4 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆70Updated 2 weeks ago
- train and use graph-based ML models of potential energy surfaces☆97Updated this week
- ☆50Updated 10 months ago
- The architector python package - for 3D metal complex design. C22085☆58Updated last week
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆58Updated last week
- A text-guided diffusion model for crystal structure generation☆61Updated 3 weeks ago
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆84Updated 2 weeks ago
- A software for automating materials science computations☆30Updated 2 weeks ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆64Updated 3 years ago
- Algorithms to analyze and predict molecular structures☆19Updated 9 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- Representation Learning from Stoichiometry☆59Updated 2 years ago
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 3 years ago