deepmodeling / AIS-Square
☆10Updated 3 weeks ago
Related projects: ⓘ
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆65Updated 2 years ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆78Updated 2 years ago
- A collection of tools and databases for atomistic machine learning☆46Updated 3 years ago
- An elementary MD simulation program written in python☆23Updated 2 years ago
- ☆30Updated 2 years ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆23Updated 4 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆48Updated 2 years ago
- ☆27Updated 2 years ago
- LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support☆34Updated 3 weeks ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆40Updated 11 months ago
- Materials Transformers☆23Updated last year
- Official implementation of DeepDFT model☆56Updated last year
- A Reinforcement Framework for Inverse Design of MOFs☆24Updated last month
- Composition-Conditioned Crystal GAN pytorch code☆41Updated 2 years ago
- ☆23Updated 6 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆50Updated last month
- Original implementation of CSPML☆18Updated 2 months ago
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆27Updated 2 years ago
- Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings☆42Updated last year
- ☆27Updated 3 years ago
- Crystal graph attention neural networks for materials prediction☆25Updated last year
- A system for rapid identification and analysis of metal-organic frameworks☆41Updated 3 weeks ago
- ☆30Updated 4 years ago
- ☆47Updated 3 years ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications]☆49Updated this week
- A Large Language Model of the CIF format for Crystal Structure Generation☆48Updated 2 weeks ago
- [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"☆23Updated last week
- FTCP code☆29Updated 11 months ago
- ☆52Updated 4 months ago
- ☆10Updated last year