txie-93 / gdynet
Unsupervised learning of atomic scale dynamics from molecular dynamics.
☆81Updated 3 years ago
Alternatives and similar repositories for gdynet:
Users that are interested in gdynet are comparing it to the libraries listed below
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆70Updated 2 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆46Updated last year
- Representation Learning from Stoichiometry☆58Updated 2 years ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- The course materials for "Machine Learning in Chemistry 101"☆74Updated 4 years ago
- "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures", Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Je…☆35Updated 5 years ago
- LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support☆41Updated 4 months ago
- ☆22Updated 2 years ago
- Official implementation of DeepDFT model☆71Updated 2 years ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆26Updated 4 years ago
- ☆28Updated 2 years ago
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆48Updated last year
- Generating Deep Potential with Python☆65Updated this week
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆99Updated last month
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆144Updated 8 months ago
- Python library for the construction of porous materials using topology and building blocks.☆63Updated 2 months ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆52Updated 2 months ago
- AI-enhanced computational chemistry☆77Updated 3 months ago
- ☆57Updated 3 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆58Updated 7 months ago
- Active Learning for Machine Learning Potentials☆51Updated 10 months ago
- ☆33Updated 8 months ago
- ☆41Updated 2 years ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆138Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆90Updated 5 months ago
- MACE-MP models☆78Updated last week
- UF3: a python library for generating ultra-fast interatomic potentials☆64Updated 5 months ago
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆49Updated 2 weeks ago
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆60Updated last year