Zero Shot Molecular Generation via Similarity Kernels
☆28Aug 27, 2025Updated 6 months ago
Alternatives and similar repositories for simgen
Users that are interested in simgen are comparing it to the libraries listed below
Sorting:
- MESS: Modern Electronic Structure Simulations☆43Sep 26, 2025Updated 5 months ago
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 7 months ago
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)☆70Updated this week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Jan 28, 2026Updated last month
- A Python library for constructing polymer topologies and coordinates☆18Sep 23, 2025Updated 5 months ago
- MESS: Modern Electronic Structure Simulations☆20Sep 24, 2024Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- Equivariant machine learning interatomic potentials in JAX.☆90Feb 10, 2026Updated last month
- Grid Generation☆11Mar 7, 2024Updated 2 years ago
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated 11 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆49Updated this week
- Repository of Quantum Datasets Publicly Available☆60Jun 19, 2025Updated 9 months ago
- An engine for electrostatic ML embedding for multiscale modelling.☆27Mar 11, 2026Updated last week
- train and use graph-based ML models of potential energy surfaces☆122Mar 9, 2026Updated last week
- ML potentials via transfer learning☆26Mar 13, 2026Updated last week
- Optimize classical force field parameters against reference data☆10Mar 13, 2026Updated last week
- Training Neural Network potentials through customizable routines in JAX.☆64Feb 10, 2026Updated last month
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆96Updated this week
- OMNI-P2x: A universal neural network potential for excited states☆12Feb 26, 2026Updated 3 weeks ago
- Machine Learned Interatomic Potential Tools☆24Updated this week
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated last year
- Particle-mesh based calculations of long-range interactions in JAX☆26Mar 11, 2026Updated last week
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated last month
- automate the setup of atomistic clay models for classical molecular dynamics simulations with GROMACS☆18Oct 14, 2025Updated 5 months ago
- SIMD instructions for faster distance calculations.☆25Oct 13, 2025Updated 5 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆92Feb 23, 2026Updated 3 weeks ago
- MACE-OFF23 models☆60Jan 29, 2025Updated last year
- Tools for machine learnt interatomic potentials☆44Mar 12, 2026Updated last week
- This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be …☆32Mar 9, 2026Updated last week
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated last year
- ☆78Dec 15, 2025Updated 3 months ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Oct 24, 2025Updated 4 months ago
- ☆14Apr 16, 2024Updated last year
- jax library for E3 Equivariant Neural Networks☆224Aug 25, 2025Updated 6 months ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆22Jun 6, 2024Updated last year
- ☆13Oct 9, 2025Updated 5 months ago
- Collection of tutorials to use the MACE machine learning force field.☆54Jan 22, 2026Updated last month
- MACE foundation models (MP, OMAT, mh-1)☆214Feb 23, 2026Updated 3 weeks ago