fonsecag / FFASTLinks
☆12Updated 9 months ago
Alternatives and similar repositories for FFAST
Users that are interested in FFAST are comparing it to the libraries listed below
Sorting:
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆38Updated last year
- Implementing PaiNN in Pytorch Geometric☆14Updated 3 years ago
- Robust NN MD simulator☆21Updated 2 years ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, under proof)☆16Updated 2 weeks ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆25Updated 2 weeks ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 6 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated last year
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆22Updated last year
- Charge equilibration method for crystal structures☆15Updated 3 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Updated 4 years ago
- Alchemical machine learning interatomic potentials☆32Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- ☆35Updated 3 months ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆21Updated 8 months ago
- A Python library for constructing polymer topologies and coordinates☆18Updated 3 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 9 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆28Updated 4 months ago
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆14Updated 6 months ago
- A software for automating materials science computations☆33Updated 2 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- ☆11Updated last year
- Automated Complex Generator☆14Updated last year
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Updated 2 years ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆30Updated last week
- Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…☆15Updated this week
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Updated last year