guaguabujianle / DeepRelaxLinks
☆13Updated 11 months ago
Alternatives and similar repositories for DeepRelax
Users that are interested in DeepRelax are comparing it to the libraries listed below
Sorting:
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated 3 weeks ago
- ☆18Updated 10 months ago
- Original implementation of CSPML☆26Updated 8 months ago
- A Reinforcement Framework for Inverse Design of MOFs☆30Updated last year
- Alchemical machine learning interatomic potentials☆31Updated 9 months ago
- Source code for generating materials with 20 space groups using PGCGM☆33Updated 2 years ago
- Active Learning for Machine Learning Potentials☆56Updated 2 weeks ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆21Updated 11 months ago
- ☆12Updated 9 months ago
- ML potentials via transfer learning☆19Updated last week
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- FTCP code☆35Updated last year
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆33Updated this week
- Wyckoff Inorganic Crystal Generator Framework☆22Updated 5 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆78Updated 3 years ago
- A text-guided diffusion model for crystal structure generation☆62Updated 3 months ago
- Implementing PaiNN in Pytorch Geometric☆14Updated 3 years ago
- Collection of tutorials to use the MACE machine learning force field.☆48Updated 11 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 10 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆30Updated last month
- This is a conditionally generative model for crystal structures based on a modified version of CDVAE.☆34Updated last month
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- The Wren sits on its Roost in the Aviary.☆59Updated 3 weeks ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆36Updated 5 months ago
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Updated 2 years ago
- ☆32Updated 3 years ago
- Basic sanity checks for MOFs.☆30Updated 2 years ago